REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rtj_1_B DATA FIRST_RESID 2 DATA SEQUENCE ISPIETVPVK LKPGMDGPKV KQWPLTEEKI KALVEICTEM EKEGKISKIG DATA SEQUENCE PENPYNTPVF AIKKKDSTKW RKLVDFRELN KRTQDFWEVQ LGIPHPAGLK DATA SEQUENCE KKKSVTVLDV GDAYFSVPLD EDFRKYTAFT IPSINNETPG IRYQYNVLPQ DATA SEQUENCE GWKGSPAIFQ SSMTKILEPF RKQNPDIVIY QYMDDLYVGS DLEIGQHRTK DATA SEQUENCE IEELRQHLLR WGLTTPXXXX XXXXXXXXXG YELHPDKWTV QPIVLPEKDS DATA SEQUENCE WTVNDIQKLV GKLNWASQIY PGIKVRQLCK LLRGTKALTE VIPLTEEAEL DATA SEQUENCE ELAENREILK EPVHGVYYDP SKDLIAEIQK QGQGQWTYQI YQEPFKNLKT DATA SEQUENCE GKYARMRGAH TNDVKQLTEA VQKITTESIV IWGKTPKFKL PIQKETWETW DATA SEQUENCE WTEYWQATWI PEWEFVNTPP LVKLWYQLEK EPIVGAETF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.145 176.117 0.047 0.000 1.063 2 I CA 0.000 61.394 61.300 0.157 0.000 1.566 2 I CB 0.000 38.080 38.000 0.134 0.000 1.214 3 S N 7.836 123.493 115.700 -0.071 0.000 2.532 3 S HA 0.398 4.871 4.470 0.004 0.000 0.256 3 S C -2.487 172.106 174.600 -0.012 0.000 1.298 3 S CA -1.033 57.137 58.200 -0.049 0.000 1.166 3 S CB 1.089 64.218 63.200 -0.118 0.000 1.022 3 S HN 0.413 nan 8.310 nan 0.000 0.480 4 P HA 0.036 nan 4.420 nan 0.000 0.232 4 P C 0.287 177.602 177.300 0.024 0.000 1.606 4 P CA 0.133 63.249 63.100 0.026 0.000 1.105 4 P CB -0.681 31.038 31.700 0.032 0.000 1.919 5 I N -2.618 117.967 120.570 0.024 0.000 4.062 5 I HA 0.405 4.577 4.170 0.004 0.000 0.202 5 I C 0.414 176.547 176.117 0.028 0.000 1.549 5 I CA -0.469 60.846 61.300 0.027 0.000 0.826 5 I CB 0.569 38.589 38.000 0.032 0.000 1.835 5 I HN -0.236 nan 8.210 nan 0.000 0.851 6 E N 1.229 121.445 120.200 0.027 0.000 2.214 6 E HA 0.343 4.695 4.350 0.004 0.000 0.274 6 E C -0.935 175.682 176.600 0.029 0.000 0.977 6 E CA -0.308 56.108 56.400 0.026 0.000 0.827 6 E CB 1.760 31.472 29.700 0.020 0.000 1.130 6 E HN 0.702 nan 8.360 nan 0.000 0.394 7 T N -1.564 113.010 114.554 0.033 0.000 2.823 7 T HA 0.458 4.811 4.350 0.004 0.000 0.279 7 T C 0.033 174.752 174.700 0.032 0.000 0.998 7 T CA -0.911 61.212 62.100 0.037 0.000 0.994 7 T CB 1.338 70.236 68.868 0.049 0.000 0.960 7 T HN 0.181 nan 8.240 nan 0.000 0.448 8 V N 3.829 123.757 119.914 0.024 0.000 2.546 8 V HA 0.524 4.646 4.120 0.004 0.000 0.284 8 V C -2.162 173.953 176.094 0.035 0.000 1.050 8 V CA -2.405 59.908 62.300 0.021 0.000 0.981 8 V CB 0.797 32.621 31.823 0.001 0.000 0.990 8 V HN 0.873 nan 8.190 nan 0.000 0.474 9 P HA 0.086 nan 4.420 nan 0.000 0.244 9 P C -0.045 177.298 177.300 0.073 0.000 1.723 9 P CA 0.096 63.235 63.100 0.065 0.000 1.110 9 P CB -0.224 31.512 31.700 0.060 0.000 1.972 10 V N 2.472 122.417 119.914 0.052 0.000 2.924 10 V HA 0.187 4.310 4.120 0.004 0.000 0.305 10 V C 0.943 177.102 176.094 0.108 0.000 1.073 10 V CA 0.246 62.553 62.300 0.012 0.000 1.098 10 V CB 0.454 32.152 31.823 -0.209 0.000 1.000 10 V HN 0.359 nan 8.190 nan 0.000 0.484 11 K N 1.814 122.302 120.400 0.147 0.000 2.367 11 K HA 0.659 4.982 4.320 0.004 0.000 0.272 11 K C -1.352 175.442 176.600 0.323 0.000 1.046 11 K CA -1.043 55.434 56.287 0.316 0.000 0.895 11 K CB 1.895 34.521 32.500 0.210 0.000 1.512 11 K HN 0.363 nan 8.250 nan 0.000 0.433 12 L N 1.566 122.944 121.223 0.258 0.000 2.416 12 L HA 0.389 4.732 4.340 0.004 0.000 0.262 12 L C 0.158 177.054 176.870 0.044 0.000 1.093 12 L CA -0.764 54.150 54.840 0.123 0.000 0.801 12 L CB 0.788 42.815 42.059 -0.053 0.000 1.191 12 L HN 0.391 nan 8.230 nan 0.000 0.459 13 K N 1.440 121.842 120.400 0.005 0.000 2.485 13 K HA 0.088 4.411 4.320 0.004 0.000 0.277 13 K C -2.256 174.342 176.600 -0.005 0.000 0.990 13 K CA -1.304 54.972 56.287 -0.018 0.000 0.994 13 K CB -0.033 32.451 32.500 -0.028 0.000 0.906 13 K HN 0.251 nan 8.250 nan 0.000 0.488 14 P HA -0.133 nan 4.420 nan 0.000 0.265 14 P C 0.731 178.034 177.300 0.007 0.000 1.187 14 P CA 1.022 64.127 63.100 0.009 0.000 0.766 14 P CB 0.540 32.245 31.700 0.008 0.000 0.820 15 G N 1.685 110.493 108.800 0.013 0.000 2.458 15 G HA2 -0.275 3.688 3.960 0.004 0.000 0.237 15 G HA3 -0.275 3.688 3.960 0.004 0.000 0.237 15 G C 0.316 175.220 174.900 0.006 0.000 1.113 15 G CA -0.055 45.053 45.100 0.013 0.000 0.655 15 G HN 0.445 nan 8.290 nan 0.000 0.513 16 M N 1.474 121.069 119.600 -0.007 0.000 2.252 16 M HA 0.363 4.845 4.480 0.004 0.000 0.333 16 M C 0.198 176.463 176.300 -0.058 0.000 1.111 16 M CA 0.115 55.399 55.300 -0.026 0.000 1.140 16 M CB 0.536 33.114 32.600 -0.037 0.000 1.538 16 M HN 0.361 nan 8.290 nan 0.000 0.448 17 D N 0.374 120.735 120.400 -0.065 0.000 2.299 17 D HA 0.545 5.188 4.640 0.004 0.000 0.243 17 D C -0.183 175.974 176.300 -0.239 0.000 0.982 17 D CA -0.196 53.745 54.000 -0.098 0.000 0.924 17 D CB 2.027 42.847 40.800 0.035 0.000 1.238 17 D HN 0.694 nan 8.370 nan 0.000 0.484 18 G N 0.947 109.447 108.800 -0.500 0.000 2.667 18 G HA2 0.298 4.260 3.960 0.004 0.000 0.250 18 G HA3 0.298 4.260 3.960 0.004 0.000 0.250 18 G C -2.260 172.509 174.900 -0.220 0.000 1.212 18 G CA -0.737 43.917 45.100 -0.745 0.000 0.874 18 G HN 0.371 nan 8.290 nan 0.000 0.561 19 P HA 0.211 nan 4.420 nan 0.000 0.271 19 P C -0.881 176.582 177.300 0.270 0.000 1.216 19 P CA 0.058 63.231 63.100 0.123 0.000 0.776 19 P CB 0.954 32.740 31.700 0.144 0.000 0.881 20 K N 1.768 122.301 120.400 0.222 0.000 3.253 20 K HA 0.306 4.629 4.320 0.004 0.000 0.174 20 K C -0.793 175.900 176.600 0.155 0.000 1.071 20 K CA -0.470 55.933 56.287 0.194 0.000 0.836 20 K CB 1.048 33.647 32.500 0.164 0.000 0.922 20 K HN 0.180 nan 8.250 nan 0.000 0.565 21 V N 1.948 121.971 119.914 0.182 0.000 2.407 21 V HA 0.188 4.310 4.120 0.004 0.000 0.278 21 V C 0.258 176.450 176.094 0.163 0.000 1.037 21 V CA -0.884 61.546 62.300 0.217 0.000 0.900 21 V CB 0.978 32.985 31.823 0.307 0.000 0.983 21 V HN 0.342 nan 8.190 nan 0.000 0.459 22 K N 2.810 123.247 120.400 0.063 0.000 2.397 22 K HA 0.195 4.517 4.320 0.004 0.000 0.265 22 K C 0.017 176.537 176.600 -0.133 0.000 0.982 22 K CA -0.036 56.179 56.287 -0.120 0.000 0.931 22 K CB 0.143 32.458 32.500 -0.310 0.000 0.943 22 K HN 0.700 nan 8.250 nan 0.000 0.501 23 Q N 1.430 121.128 119.800 -0.169 0.000 2.257 23 Q HA 0.154 4.496 4.340 0.004 0.000 0.255 23 Q C -1.156 174.714 176.000 -0.216 0.000 0.920 23 Q CA -0.279 55.483 55.803 -0.067 0.000 0.927 23 Q CB 0.598 29.303 28.738 -0.055 0.000 1.229 23 Q HN 0.468 nan 8.270 nan 0.000 0.433 24 W N 5.341 126.617 121.300 -0.040 0.000 2.150 24 W HA 0.237 4.899 4.660 0.003 0.000 0.341 24 W C -1.940 174.557 176.519 -0.036 0.000 1.276 24 W CA -1.205 56.154 57.345 0.023 0.000 1.238 24 W CB 0.936 30.507 29.460 0.185 0.000 1.128 24 W HN 0.568 nan 8.180 nan 0.000 0.581 25 P HA 0.351 nan 4.420 nan 0.000 0.288 25 P C -1.068 176.249 177.300 0.028 0.000 1.267 25 P CA -0.202 62.887 63.100 -0.019 0.000 0.815 25 P CB 1.709 33.372 31.700 -0.063 0.000 0.989 26 L N 1.314 122.532 121.223 -0.008 0.000 2.286 26 L HA 0.585 4.927 4.340 0.004 0.000 0.265 26 L C 1.365 178.206 176.870 -0.049 0.000 1.012 26 L CA -0.636 54.194 54.840 -0.016 0.000 0.818 26 L CB 0.542 42.580 42.059 -0.036 0.000 1.337 26 L HN 0.399 nan 8.230 nan 0.000 0.438 27 T N -3.867 110.648 114.554 -0.065 0.000 2.788 27 T HA 0.165 4.517 4.350 0.004 0.000 0.287 27 T C 0.871 175.500 174.700 -0.119 0.000 1.007 27 T CA -0.180 61.874 62.100 -0.076 0.000 1.005 27 T CB 0.759 69.585 68.868 -0.070 0.000 1.012 27 T HN 0.736 nan 8.240 nan 0.000 0.530 28 E N 0.368 120.503 120.200 -0.108 0.000 2.051 28 E HA -0.221 4.131 4.350 0.004 0.000 0.192 28 E C 2.172 178.656 176.600 -0.194 0.000 0.991 28 E CA 1.358 57.685 56.400 -0.122 0.000 0.799 28 E CB -0.157 29.491 29.700 -0.086 0.000 0.748 28 E HN 0.864 nan 8.360 nan 0.000 0.449 29 E N 1.068 121.128 120.200 -0.232 0.000 2.187 29 E HA -0.295 4.058 4.350 0.004 0.000 0.199 29 E C 1.654 177.836 176.600 -0.697 0.000 1.004 29 E CA 1.518 57.685 56.400 -0.388 0.000 0.813 29 E CB -0.167 29.343 29.700 -0.318 0.000 0.736 29 E HN 0.254 nan 8.360 nan 0.000 0.468 30 K N 0.030 120.068 120.400 -0.602 0.000 2.137 30 K HA 0.082 4.405 4.320 0.004 0.000 0.202 30 K C 2.394 178.808 176.600 -0.311 0.000 1.052 30 K CA 0.829 56.770 56.287 -0.577 0.000 0.961 30 K CB 0.091 32.382 32.500 -0.347 0.000 0.741 30 K HN 0.162 nan 8.250 nan 0.000 0.452 31 I N 1.732 122.173 120.570 -0.215 0.000 2.226 31 I HA -0.246 3.927 4.170 0.004 0.000 0.245 31 I C 2.069 178.107 176.117 -0.131 0.000 1.100 31 I CA 1.413 62.634 61.300 -0.132 0.000 1.374 31 I CB -0.654 37.283 38.000 -0.105 0.000 1.057 31 I HN 0.160 nan 8.210 nan 0.000 0.413 32 K N 1.306 121.602 120.400 -0.173 0.000 1.977 32 K HA -0.185 4.138 4.320 0.004 0.000 0.218 32 K C 2.316 178.834 176.600 -0.137 0.000 1.051 32 K CA 2.057 58.256 56.287 -0.146 0.000 0.953 32 K CB -0.412 31.992 32.500 -0.161 0.000 0.727 32 K HN 0.281 nan 8.250 nan 0.000 0.445 33 A N 1.126 123.811 122.820 -0.226 0.000 1.915 33 A HA -0.237 4.085 4.320 0.004 0.000 0.220 33 A C 2.166 179.721 177.584 -0.048 0.000 1.198 33 A CA 1.813 53.761 52.037 -0.148 0.000 0.647 33 A CB -0.927 17.909 19.000 -0.273 0.000 0.825 33 A HN 0.295 nan 8.150 nan 0.000 0.456 34 L N -0.895 120.296 121.223 -0.053 0.000 2.141 34 L HA -0.129 4.214 4.340 0.004 0.000 0.209 34 L C 2.497 179.393 176.870 0.043 0.000 1.094 34 L CA 0.754 55.607 54.840 0.021 0.000 0.763 34 L CB -0.361 41.721 42.059 0.038 0.000 0.908 34 L HN 0.279 nan 8.230 nan 0.000 0.437 35 V N -0.132 119.790 119.914 0.013 0.000 2.307 35 V HA -0.283 3.839 4.120 0.004 0.000 0.245 35 V C 2.453 178.562 176.094 0.026 0.000 1.045 35 V CA 1.959 64.280 62.300 0.035 0.000 1.024 35 V CB -0.353 31.470 31.823 0.001 0.000 0.651 35 V HN 0.510 nan 8.190 nan 0.000 0.449 36 E N 0.209 120.410 120.200 0.001 0.000 2.007 36 E HA -0.234 4.119 4.350 0.004 0.000 0.194 36 E C 2.275 178.872 176.600 -0.004 0.000 0.999 36 E CA 2.002 58.401 56.400 -0.002 0.000 0.811 36 E CB -0.224 29.473 29.700 -0.005 0.000 0.762 36 E HN 0.544 nan 8.360 nan 0.000 0.450 37 I N 0.792 121.364 120.570 0.003 0.000 2.087 37 I HA -0.409 3.764 4.170 0.004 0.000 0.240 37 I C 2.770 178.862 176.117 -0.041 0.000 1.054 37 I CA 1.348 62.645 61.300 -0.005 0.000 1.311 37 I CB -0.375 37.639 38.000 0.023 0.000 1.024 37 I HN 0.392 nan 8.210 nan 0.000 0.402 38 C N -0.172 119.104 119.300 -0.041 0.000 2.411 38 C HA -0.181 4.282 4.460 0.004 0.000 0.279 38 C C 3.060 177.930 174.990 -0.200 0.000 1.288 38 C CA 1.591 60.509 59.018 -0.167 0.000 1.764 38 C CB -1.168 26.480 27.740 -0.153 0.000 1.974 38 C HN 0.548 nan 8.230 nan 0.000 0.498 39 T N 0.309 114.828 114.554 -0.059 0.000 2.708 39 T HA -0.156 4.197 4.350 0.004 0.000 0.266 39 T C 1.614 176.284 174.700 -0.049 0.000 1.037 39 T CA 1.721 63.809 62.100 -0.021 0.000 1.146 39 T CB -0.167 68.711 68.868 0.016 0.000 0.865 39 T HN 0.664 nan 8.240 nan 0.000 0.435 40 E N 0.681 120.850 120.200 -0.053 0.000 2.033 40 E HA -0.166 4.186 4.350 0.004 0.000 0.199 40 E C 2.320 178.876 176.600 -0.074 0.000 1.011 40 E CA 1.507 57.874 56.400 -0.055 0.000 0.815 40 E CB -0.321 29.347 29.700 -0.055 0.000 0.755 40 E HN 0.512 nan 8.360 nan 0.000 0.451 41 M N 0.669 120.206 119.600 -0.105 0.000 2.255 41 M HA -0.247 4.236 4.480 0.004 0.000 0.259 41 M C 2.376 178.611 176.300 -0.108 0.000 1.071 41 M CA 1.403 56.633 55.300 -0.115 0.000 1.074 41 M CB -0.348 32.153 32.600 -0.165 0.000 1.384 41 M HN 0.169 nan 8.290 nan 0.000 0.415 42 E N 0.549 120.671 120.200 -0.130 0.000 2.072 42 E HA -0.170 4.183 4.350 0.004 0.000 0.190 42 E C 1.790 178.379 176.600 -0.018 0.000 0.982 42 E CA 0.876 57.227 56.400 -0.082 0.000 0.803 42 E CB 0.295 29.964 29.700 -0.052 0.000 0.755 42 E HN 0.324 nan 8.360 nan 0.000 0.453 43 K N 0.668 121.058 120.400 -0.018 0.000 2.116 43 K HA -0.039 4.284 4.320 0.004 0.000 0.203 43 K C 1.609 178.213 176.600 0.008 0.000 1.052 43 K CA 0.785 57.072 56.287 0.000 0.000 0.952 43 K CB -0.085 32.412 32.500 -0.004 0.000 0.729 43 K HN 0.248 nan 8.250 nan 0.000 0.446 44 E N 0.303 120.501 120.200 -0.003 0.000 2.526 44 E HA 0.011 4.364 4.350 0.004 0.000 0.198 44 E C 0.765 177.404 176.600 0.065 0.000 1.091 44 E CA 0.325 56.736 56.400 0.017 0.000 0.880 44 E CB -0.157 29.527 29.700 -0.028 0.000 0.873 44 E HN 0.451 nan 8.360 nan 0.000 0.527 45 G N 1.861 110.690 108.800 0.049 0.000 2.257 45 G HA2 -0.440 3.523 3.960 0.004 0.000 0.267 45 G HA3 -0.440 3.523 3.960 0.004 0.000 0.267 45 G C 1.024 175.974 174.900 0.085 0.000 0.984 45 G CA 1.109 46.250 45.100 0.068 0.000 0.626 45 G HN 0.333 nan 8.290 nan 0.000 0.540 46 K N 0.093 120.551 120.400 0.098 0.000 2.063 46 K HA 0.094 4.417 4.320 0.004 0.000 0.208 46 K C 1.549 178.177 176.600 0.047 0.000 1.048 46 K CA 1.619 57.985 56.287 0.132 0.000 0.928 46 K CB -0.114 32.470 32.500 0.141 0.000 0.713 46 K HN 0.853 nan 8.250 nan 0.000 0.442 47 I N -2.687 117.832 120.570 -0.085 0.000 2.828 47 I HA 0.420 4.593 4.170 0.004 0.000 0.302 47 I C -1.014 175.081 176.117 -0.036 0.000 1.101 47 I CA -1.082 60.130 61.300 -0.146 0.000 1.031 47 I CB 2.596 40.365 38.000 -0.385 0.000 1.231 47 I HN -0.131 nan 8.210 nan 0.000 0.427 48 S N 2.776 118.519 115.700 0.072 0.000 2.575 48 S HA 0.478 4.950 4.470 0.004 0.000 0.278 48 S C -0.740 173.979 174.600 0.198 0.000 1.139 48 S CA -1.034 57.246 58.200 0.134 0.000 0.954 48 S CB 1.653 64.901 63.200 0.079 0.000 1.054 48 S HN 0.748 nan 8.310 nan 0.000 0.483 49 K N 2.114 122.646 120.400 0.221 0.000 2.569 49 K HA 0.094 4.416 4.320 0.004 0.000 0.280 49 K C 0.089 176.655 176.600 -0.057 0.000 0.984 49 K CA 0.700 56.972 56.287 -0.025 0.000 1.064 49 K CB -0.196 32.230 32.500 -0.123 0.000 0.866 49 K HN 0.735 nan 8.250 nan 0.000 0.492 50 I N -1.264 119.229 120.570 -0.128 0.000 2.846 50 I HA 0.517 4.690 4.170 0.004 0.000 0.307 50 I C 0.588 176.636 176.117 -0.114 0.000 1.053 50 I CA -1.155 60.092 61.300 -0.087 0.000 1.050 50 I CB 1.853 39.820 38.000 -0.054 0.000 1.239 50 I HN 0.517 nan 8.210 nan 0.000 0.439 51 G N 1.922 110.671 108.800 -0.084 0.000 2.494 51 G HA2 0.446 4.408 3.960 0.004 0.000 0.270 51 G HA3 0.446 4.408 3.960 0.004 0.000 0.270 51 G C -1.742 173.103 174.900 -0.092 0.000 1.423 51 G CA -0.707 44.341 45.100 -0.087 0.000 1.055 51 G HN 0.643 nan 8.290 nan 0.000 0.536 52 P HA 0.120 nan 4.420 nan 0.000 0.259 52 P C 0.603 177.850 177.300 -0.088 0.000 1.233 52 P CA 0.548 63.596 63.100 -0.087 0.000 0.827 52 P CB 0.508 32.161 31.700 -0.078 0.000 1.154 53 E N 0.276 120.428 120.200 -0.080 0.000 2.418 53 E HA -0.091 4.262 4.350 0.004 0.000 0.197 53 E C 0.679 177.210 176.600 -0.115 0.000 1.026 53 E CA 0.338 56.689 56.400 -0.082 0.000 0.862 53 E CB -1.139 28.525 29.700 -0.060 0.000 0.799 53 E HN 0.240 nan 8.360 nan 0.000 0.518 54 N N 1.772 120.396 118.700 -0.126 0.000 2.437 54 N HA 0.104 4.847 4.740 0.004 0.000 0.243 54 N C -1.925 173.426 175.510 -0.266 0.000 1.041 54 N CA -1.786 51.156 53.050 -0.181 0.000 0.940 54 N CB 0.885 39.321 38.487 -0.085 0.000 1.133 54 N HN -0.157 nan 8.380 nan 0.000 0.506 55 P HA 0.041 nan 4.420 nan 0.000 0.253 55 P C -0.665 176.426 177.300 -0.349 0.000 1.260 55 P CA 0.200 63.070 63.100 -0.383 0.000 0.800 55 P CB 0.011 31.512 31.700 -0.331 0.000 1.162 56 Y N 0.628 120.965 120.300 0.061 0.000 2.344 56 Y HA 0.512 5.065 4.550 0.004 0.000 0.330 56 Y C 1.253 177.203 175.900 0.082 0.000 1.330 56 Y CA -0.965 57.190 58.100 0.092 0.000 1.479 56 Y CB 0.365 38.910 38.460 0.142 0.000 1.428 56 Y HN -0.065 nan 8.280 nan 0.000 0.544 57 N N -1.465 117.417 118.700 0.303 0.000 4.107 57 N HA 0.187 4.930 4.740 0.004 0.000 0.213 57 N C -2.130 173.508 175.510 0.212 0.000 1.216 57 N CA -0.290 52.885 53.050 0.209 0.000 0.925 57 N CB 1.581 40.143 38.487 0.125 0.000 1.541 57 N HN 0.632 nan 8.380 nan 0.000 0.524 58 T N 2.309 116.970 114.554 0.179 0.000 3.105 58 T HA 0.420 4.772 4.350 0.004 0.000 0.321 58 T C -2.926 171.803 174.700 0.048 0.000 1.135 58 T CA -0.598 61.561 62.100 0.100 0.000 1.053 58 T CB 2.269 71.121 68.868 -0.025 0.000 1.133 58 T HN 0.249 nan 8.240 nan 0.000 0.463 59 P HA 0.294 nan 4.420 nan 0.000 0.268 59 P C -0.909 176.184 177.300 -0.344 0.000 1.205 59 P CA -0.305 62.736 63.100 -0.098 0.000 0.771 59 P CB 0.520 32.227 31.700 0.012 0.000 0.858 60 V N 3.754 123.395 119.914 -0.455 0.000 2.815 60 V HA 0.583 4.705 4.120 0.004 0.000 0.314 60 V C -0.190 175.456 176.094 -0.748 0.000 1.064 60 V CA -0.278 61.791 62.300 -0.384 0.000 0.952 60 V CB 1.291 33.092 31.823 -0.037 0.000 1.020 60 V HN 0.390 nan 8.190 nan 0.000 0.439 61 F N 0.338 120.302 119.950 0.023 0.000 2.790 61 F HA 0.925 5.454 4.527 0.004 0.000 0.337 61 F C 0.117 175.932 175.800 0.025 0.000 1.163 61 F CA -0.795 57.191 58.000 -0.024 0.000 0.997 61 F CB 1.906 40.823 39.000 -0.137 0.000 1.437 61 F HN 0.641 nan 8.300 nan 0.000 0.512 62 A N 1.266 124.245 122.820 0.264 0.000 2.488 62 A HA 0.823 5.146 4.320 0.004 0.000 0.295 62 A C -1.259 176.568 177.584 0.405 0.000 1.045 62 A CA -0.505 51.712 52.037 0.299 0.000 0.703 62 A CB 1.259 20.409 19.000 0.250 0.000 1.271 62 A HN 0.827 nan 8.150 nan 0.000 0.400 63 I N -1.921 118.824 120.570 0.291 0.000 3.466 63 I HA 0.714 4.887 4.170 0.004 0.000 0.311 63 I C -1.030 174.960 176.117 -0.212 0.000 1.155 63 I CA -1.246 60.091 61.300 0.061 0.000 0.959 63 I CB 2.364 40.386 38.000 0.038 0.000 1.332 63 I HN 0.467 nan 8.210 nan 0.000 0.483 64 K N 2.195 122.388 120.400 -0.344 0.000 2.626 64 K HA 0.407 4.730 4.320 0.004 0.000 0.223 64 K C -0.804 175.644 176.600 -0.252 0.000 0.992 64 K CA -0.616 55.419 56.287 -0.421 0.000 1.024 64 K CB 1.742 33.847 32.500 -0.658 0.000 1.225 64 K HN 0.492 nan 8.250 nan 0.000 0.498 65 K N 0.938 121.224 120.400 -0.189 0.000 2.170 65 K HA -0.099 4.223 4.320 0.004 0.000 0.241 65 K C 1.343 177.851 176.600 -0.152 0.000 1.071 65 K CA 0.038 56.228 56.287 -0.162 0.000 0.822 65 K CB 0.254 32.671 32.500 -0.138 0.000 1.097 65 K HN 0.221 nan 8.250 nan 0.000 0.522 66 K N 1.465 121.785 120.400 -0.134 0.000 2.031 66 K HA -0.306 4.016 4.320 0.004 0.000 0.228 66 K C 1.189 177.730 176.600 -0.098 0.000 1.050 66 K CA 2.705 58.925 56.287 -0.110 0.000 0.980 66 K CB -0.504 31.942 32.500 -0.090 0.000 0.738 66 K HN 0.657 nan 8.250 nan 0.000 0.451 67 D N -0.761 119.585 120.400 -0.090 0.000 2.363 67 D HA 0.154 4.797 4.640 0.004 0.000 0.214 67 D C -0.805 175.435 176.300 -0.100 0.000 1.093 67 D CA -0.036 53.916 54.000 -0.080 0.000 0.837 67 D CB 0.275 41.039 40.800 -0.059 0.000 0.948 67 D HN 0.173 nan 8.370 nan 0.000 0.507 68 S N 0.225 115.847 115.700 -0.131 0.000 2.519 68 S HA 0.032 4.504 4.470 0.004 0.000 0.310 68 S C 1.105 175.580 174.600 -0.208 0.000 1.201 68 S CA 0.145 58.245 58.200 -0.166 0.000 1.179 68 S CB 0.569 63.647 63.200 -0.204 0.000 1.104 68 S HN 0.351 nan 8.310 nan 0.000 0.527 69 T N -0.237 114.223 114.554 -0.156 0.000 3.054 69 T HA 0.269 4.622 4.350 0.004 0.000 0.255 69 T C 0.194 174.816 174.700 -0.130 0.000 1.035 69 T CA -0.402 61.612 62.100 -0.144 0.000 0.941 69 T CB 0.070 68.889 68.868 -0.082 0.000 1.026 69 T HN 0.455 nan 8.240 nan 0.000 0.533 70 K N 0.193 120.512 120.400 -0.135 0.000 2.435 70 K HA 0.519 4.842 4.320 0.004 0.000 0.251 70 K C -1.674 174.852 176.600 -0.123 0.000 0.954 70 K CA -0.914 55.351 56.287 -0.037 0.000 0.820 70 K CB 1.183 33.695 32.500 0.020 0.000 1.292 70 K HN 0.113 nan 8.250 nan 0.000 0.436 71 W N 2.390 123.676 121.300 -0.023 0.000 2.158 71 W HA 0.339 5.001 4.660 0.004 0.000 0.339 71 W C 0.581 177.088 176.519 -0.019 0.000 1.294 71 W CA 0.089 57.421 57.345 -0.022 0.000 1.231 71 W CB 0.477 29.927 29.460 -0.017 0.000 1.143 71 W HN 0.504 nan 8.180 nan 0.000 0.571 72 R N 2.183 122.764 120.500 0.136 0.000 2.828 72 R HA 0.454 4.796 4.340 0.004 0.000 0.264 72 R C -0.877 175.507 176.300 0.141 0.000 1.022 72 R CA -0.961 55.190 56.100 0.086 0.000 1.021 72 R CB 1.210 31.517 30.300 0.012 0.000 1.163 72 R HN 0.437 nan 8.270 nan 0.000 0.494 73 K N 2.532 122.995 120.400 0.104 0.000 2.164 73 K HA 0.472 4.795 4.320 0.004 0.000 0.258 73 K C -1.582 175.085 176.600 0.110 0.000 0.951 73 K CA -0.745 55.606 56.287 0.106 0.000 0.844 73 K CB 1.178 33.716 32.500 0.064 0.000 1.099 73 K HN 0.469 nan 8.250 nan 0.000 0.435 74 L N 4.742 126.047 121.223 0.137 0.000 2.406 74 L HA 0.372 4.715 4.340 0.004 0.000 0.270 74 L C -1.573 175.387 176.870 0.149 0.000 0.982 74 L CA -0.586 54.363 54.840 0.181 0.000 0.843 74 L CB 1.754 43.971 42.059 0.264 0.000 1.225 74 L HN 0.361 nan 8.230 nan 0.000 0.412 75 V N 3.205 123.155 119.914 0.060 0.000 2.617 75 V HA 0.380 4.502 4.120 0.004 0.000 0.298 75 V C -0.232 175.840 176.094 -0.037 0.000 1.048 75 V CA -0.622 61.587 62.300 -0.153 0.000 0.964 75 V CB 1.712 33.252 31.823 -0.473 0.000 1.004 75 V HN 0.768 nan 8.190 nan 0.000 0.466 76 D N 2.230 122.589 120.400 -0.068 0.000 2.485 76 D HA 0.243 4.885 4.640 0.004 0.000 0.229 76 D C -0.144 176.159 176.300 0.005 0.000 1.101 76 D CA -0.311 53.769 54.000 0.134 0.000 0.906 76 D CB 0.701 41.724 40.800 0.370 0.000 1.019 76 D HN 0.413 nan 8.370 nan 0.000 0.516 77 F N 2.154 122.230 119.950 0.209 0.000 2.797 77 F HA 0.210 4.740 4.527 0.005 0.000 0.302 77 F C 2.274 178.191 175.800 0.195 0.000 1.130 77 F CA -0.190 57.932 58.000 0.203 0.000 1.387 77 F CB 0.004 39.149 39.000 0.241 0.000 1.107 77 F HN 0.265 nan 8.300 nan 0.000 0.577 78 R N 0.533 121.213 120.500 0.299 0.000 2.189 78 R HA -0.249 4.094 4.340 0.004 0.000 0.252 78 R C 1.979 178.385 176.300 0.176 0.000 1.134 78 R CA 2.163 58.373 56.100 0.184 0.000 0.954 78 R CB -0.389 29.941 30.300 0.049 0.000 0.890 78 R HN 0.217 nan 8.270 nan 0.000 0.443 79 E N 0.126 120.434 120.200 0.180 0.000 2.208 79 E HA -0.155 4.197 4.350 0.004 0.000 0.193 79 E C 1.938 178.644 176.600 0.176 0.000 0.988 79 E CA 0.705 57.197 56.400 0.154 0.000 0.828 79 E CB -0.113 29.675 29.700 0.147 0.000 0.763 79 E HN 0.224 nan 8.360 nan 0.000 0.478 80 L N 1.696 123.084 121.223 0.275 0.000 2.049 80 L HA -0.051 4.291 4.340 0.004 0.000 0.203 80 L C 1.578 178.653 176.870 0.342 0.000 1.074 80 L CA 1.531 56.546 54.840 0.292 0.000 0.749 80 L CB -0.694 41.611 42.059 0.410 0.000 0.907 80 L HN -0.096 nan 8.230 nan 0.000 0.439 81 N N 0.544 119.481 118.700 0.395 0.000 2.069 81 N HA -0.254 4.488 4.740 0.004 0.000 0.196 81 N C 1.720 177.343 175.510 0.189 0.000 1.024 81 N CA 1.939 55.177 53.050 0.314 0.000 0.869 81 N CB -0.319 38.327 38.487 0.264 0.000 1.035 81 N HN 0.453 nan 8.380 nan 0.000 0.434 82 K N 0.338 120.827 120.400 0.148 0.000 2.097 82 K HA 0.001 4.323 4.320 0.004 0.000 0.205 82 K C 1.891 178.529 176.600 0.063 0.000 1.050 82 K CA 0.924 57.260 56.287 0.082 0.000 0.938 82 K CB -0.055 32.483 32.500 0.063 0.000 0.718 82 K HN 0.225 nan 8.250 nan 0.000 0.442 83 R N 0.456 121.007 120.500 0.085 0.000 2.275 83 R HA 0.040 4.383 4.340 0.004 0.000 0.199 83 R C 0.251 176.596 176.300 0.076 0.000 0.989 83 R CA 0.410 56.536 56.100 0.044 0.000 1.016 83 R CB 0.157 30.453 30.300 -0.006 0.000 0.918 83 R HN 0.006 nan 8.270 nan 0.000 0.473 84 T N 3.130 117.780 114.554 0.161 0.000 2.761 84 T HA 0.006 4.359 4.350 0.004 0.000 0.296 84 T C 0.064 174.718 174.700 -0.076 0.000 0.934 84 T CA -0.401 61.817 62.100 0.198 0.000 1.091 84 T CB 1.080 70.204 68.868 0.426 0.000 0.896 84 T HN 0.244 nan 8.240 nan 0.000 0.515 85 Q N 3.729 123.446 119.800 -0.140 0.000 2.368 85 Q HA -0.077 4.265 4.340 0.004 0.000 0.331 85 Q C -0.583 174.933 176.000 -0.807 0.000 1.086 85 Q CA 0.098 55.712 55.803 -0.316 0.000 1.031 85 Q CB 0.457 29.064 28.738 -0.218 0.000 1.125 85 Q HN 0.489 nan 8.270 nan 0.000 0.389 86 D N 2.401 122.449 120.400 -0.587 0.000 2.352 86 D HA 0.066 4.708 4.640 0.004 0.000 0.238 86 D C -0.429 175.308 176.300 -0.939 0.000 1.286 86 D CA 0.344 53.935 54.000 -0.682 0.000 0.923 86 D CB 0.261 40.926 40.800 -0.224 0.000 1.146 86 D HN 0.575 nan 8.370 nan 0.000 0.471 87 F N -0.100 119.870 119.950 0.033 0.000 2.597 87 F HA 0.221 4.750 4.527 0.004 0.000 0.336 87 F C -0.134 175.753 175.800 0.144 0.000 1.432 87 F CA -0.786 57.235 58.000 0.035 0.000 1.120 87 F CB 0.202 39.178 39.000 -0.040 0.000 1.253 87 F HN 0.195 nan 8.300 nan 0.000 0.546 88 W N 2.093 123.424 121.300 0.051 0.000 1.683 88 W HA 0.377 5.040 4.660 0.004 0.000 0.295 88 W C 0.950 177.482 176.519 0.022 0.000 0.865 88 W CA -0.819 56.553 57.345 0.045 0.000 2.079 88 W CB 0.226 29.706 29.460 0.033 0.000 2.263 88 W HN 0.281 nan 8.180 nan 0.000 0.427 89 E N -0.116 119.977 120.200 -0.177 0.000 2.112 89 E HA -0.096 4.257 4.350 0.004 0.000 0.190 89 E C 0.913 177.179 176.600 -0.556 0.000 0.979 89 E CA 1.587 57.838 56.400 -0.248 0.000 0.814 89 E CB 0.598 30.218 29.700 -0.134 0.000 0.762 89 E HN 0.281 nan 8.360 nan 0.000 0.460 90 V N -1.305 118.233 119.914 -0.626 0.000 3.570 90 V HA 0.066 4.188 4.120 0.004 0.000 0.193 90 V C 0.528 176.219 176.094 -0.671 0.000 1.386 90 V CA 0.307 62.178 62.300 -0.714 0.000 1.285 90 V CB 0.890 32.508 31.823 -0.343 0.000 1.237 90 V HN 0.264 nan 8.190 nan 0.000 0.553 91 Q N -1.030 118.599 119.800 -0.286 0.000 2.404 91 Q HA 0.437 4.780 4.340 0.004 0.000 0.417 91 Q C 0.138 176.160 176.000 0.037 0.000 0.524 91 Q CA -0.489 55.292 55.803 -0.037 0.000 1.003 91 Q CB 1.511 30.264 28.738 0.025 0.000 0.882 91 Q HN -0.038 nan 8.270 nan 0.000 0.401 92 L N -0.403 120.844 121.223 0.041 0.000 5.051 92 L HA -0.168 4.174 4.340 0.004 0.000 0.432 92 L C 0.030 176.919 176.870 0.031 0.000 1.055 92 L CA 1.007 55.852 54.840 0.008 0.000 1.095 92 L CB -1.192 40.841 42.059 -0.043 0.000 1.957 92 L HN 0.918 nan 8.230 nan 0.000 0.727 93 G N 1.072 109.951 108.800 0.132 0.000 2.522 93 G HA2 0.481 4.444 3.960 0.004 0.000 0.318 93 G HA3 0.481 4.444 3.960 0.004 0.000 0.318 93 G C -0.131 174.891 174.900 0.204 0.000 1.192 93 G CA -0.291 44.916 45.100 0.178 0.000 0.988 93 G HN 0.228 nan 8.290 nan 0.000 0.480 94 I N 4.455 125.130 120.570 0.175 0.000 2.906 94 I HA 0.058 4.230 4.170 0.004 0.000 0.301 94 I C -1.053 175.236 176.117 0.287 0.000 1.221 94 I CA -1.112 60.325 61.300 0.228 0.000 1.435 94 I CB 0.903 39.045 38.000 0.236 0.000 1.345 94 I HN 0.304 nan 8.210 nan 0.000 0.558 95 P HA 0.156 nan 4.420 nan 0.000 0.279 95 P C -1.464 175.929 177.300 0.156 0.000 1.276 95 P CA -0.247 62.963 63.100 0.183 0.000 0.801 95 P CB 0.540 32.318 31.700 0.130 0.000 1.127 96 H N 1.239 120.287 119.070 -0.038 0.000 2.641 96 H HA 0.285 4.844 4.556 0.004 0.000 0.295 96 H C -1.757 173.451 175.328 -0.200 0.000 1.070 96 H CA -2.057 53.858 56.048 -0.223 0.000 1.257 96 H CB 0.141 29.759 29.762 -0.241 0.000 1.393 96 H HN 0.152 nan 8.280 nan 0.000 0.464 97 P HA 0.090 nan 4.420 nan 0.000 0.249 97 P C 0.174 177.049 177.300 -0.708 0.000 1.737 97 P CA -0.193 62.581 63.100 -0.543 0.000 1.128 97 P CB -0.062 31.440 31.700 -0.329 0.000 1.942 98 A N 2.326 124.816 122.820 -0.551 0.000 2.236 98 A HA 0.016 4.338 4.320 0.004 0.000 0.200 98 A C 1.739 179.185 177.584 -0.230 0.000 1.360 98 A CA 1.243 53.079 52.037 -0.334 0.000 0.924 98 A CB -1.091 17.826 19.000 -0.139 0.000 0.735 98 A HN 0.532 nan 8.150 nan 0.000 0.531 99 G N -1.023 107.628 108.800 -0.249 0.000 2.945 99 G HA2 0.212 4.175 3.960 0.004 0.000 0.225 99 G HA3 0.212 4.175 3.960 0.004 0.000 0.225 99 G C 1.213 176.019 174.900 -0.156 0.000 1.046 99 G CA 0.433 45.433 45.100 -0.167 0.000 0.842 99 G HN 0.674 nan 8.290 nan 0.000 0.543 100 L N 0.428 121.552 121.223 -0.165 0.000 2.191 100 L HA 0.039 4.381 4.340 0.004 0.000 0.212 100 L C 2.586 179.355 176.870 -0.168 0.000 1.103 100 L CA 2.005 56.781 54.840 -0.108 0.000 0.769 100 L CB -0.565 41.487 42.059 -0.012 0.000 0.908 100 L HN 0.222 nan 8.230 nan 0.000 0.438 101 K N 1.651 121.928 120.400 -0.204 0.000 2.002 101 K HA -0.188 4.134 4.320 0.004 0.000 0.209 101 K C 1.857 178.284 176.600 -0.288 0.000 1.048 101 K CA 1.722 57.838 56.287 -0.285 0.000 0.930 101 K CB -0.460 31.884 32.500 -0.259 0.000 0.714 101 K HN 0.314 nan 8.250 nan 0.000 0.438 102 K N 0.944 121.220 120.400 -0.206 0.000 2.442 102 K HA 0.032 4.355 4.320 0.004 0.000 0.198 102 K C 0.309 176.803 176.600 -0.176 0.000 1.042 102 K CA 0.519 56.703 56.287 -0.172 0.000 0.958 102 K CB 0.090 32.517 32.500 -0.123 0.000 0.766 102 K HN 0.031 nan 8.250 nan 0.000 0.474 103 K N 1.314 121.601 120.400 -0.188 0.000 2.382 103 K HA -0.041 4.282 4.320 0.004 0.000 0.275 103 K C 0.936 177.398 176.600 -0.230 0.000 1.009 103 K CA 0.234 56.415 56.287 -0.177 0.000 0.970 103 K CB 1.071 33.486 32.500 -0.142 0.000 0.934 103 K HN -0.200 nan 8.250 nan 0.000 0.479 104 K N 0.674 120.953 120.400 -0.203 0.000 2.152 104 K HA -0.066 4.257 4.320 0.004 0.000 0.206 104 K C -0.277 176.088 176.600 -0.391 0.000 1.048 104 K CA 1.150 57.298 56.287 -0.232 0.000 0.933 104 K CB 0.310 32.715 32.500 -0.160 0.000 0.721 104 K HN 0.488 nan 8.250 nan 0.000 0.447 105 S N -1.251 114.182 115.700 -0.445 0.000 2.548 105 S HA 0.451 4.924 4.470 0.004 0.000 0.278 105 S C -1.695 172.632 174.600 -0.456 0.000 1.150 105 S CA -1.021 56.794 58.200 -0.642 0.000 0.907 105 S CB 2.213 64.882 63.200 -0.884 0.000 1.108 105 S HN -0.145 nan 8.310 nan 0.000 0.459 106 V N 2.170 121.929 119.914 -0.259 0.000 2.735 106 V HA 0.731 4.854 4.120 0.004 0.000 0.310 106 V C -0.425 175.754 176.094 0.142 0.000 1.061 106 V CA -0.463 61.841 62.300 0.007 0.000 0.913 106 V CB 2.392 34.268 31.823 0.089 0.000 1.005 106 V HN 0.933 nan 8.190 nan 0.000 0.428 107 T N 3.177 117.876 114.554 0.242 0.000 2.824 107 T HA 0.582 4.935 4.350 0.004 0.000 0.282 107 T C -0.491 174.297 174.700 0.146 0.000 0.993 107 T CA -0.409 61.829 62.100 0.230 0.000 0.967 107 T CB 1.704 70.706 68.868 0.224 0.000 0.960 107 T HN 0.379 nan 8.240 nan 0.000 0.441 108 V N 3.983 123.965 119.914 0.113 0.000 2.567 108 V HA 0.551 4.673 4.120 0.004 0.000 0.289 108 V C -0.657 175.377 176.094 -0.100 0.000 1.049 108 V CA -0.830 61.427 62.300 -0.071 0.000 0.969 108 V CB 1.214 33.058 31.823 0.035 0.000 0.995 108 V HN 0.571 nan 8.190 nan 0.000 0.471 109 L N 3.415 124.521 121.223 -0.195 0.000 2.404 109 L HA 0.464 4.806 4.340 0.004 0.000 0.272 109 L C -0.486 176.290 176.870 -0.156 0.000 0.980 109 L CA -0.320 54.436 54.840 -0.141 0.000 0.836 109 L CB 1.528 43.510 42.059 -0.129 0.000 1.238 109 L HN 0.715 nan 8.230 nan 0.000 0.408 110 D N 2.405 122.730 120.400 -0.124 0.000 2.339 110 D HA 0.262 4.905 4.640 0.004 0.000 0.256 110 D C 0.596 176.815 176.300 -0.134 0.000 1.214 110 D CA 0.154 54.081 54.000 -0.123 0.000 0.877 110 D CB 1.151 41.886 40.800 -0.108 0.000 1.111 110 D HN 0.307 nan 8.370 nan 0.000 0.478 111 V N 1.787 121.602 119.914 -0.165 0.000 3.166 111 V HA 0.447 4.569 4.120 0.004 0.000 0.332 111 V C 1.529 177.399 176.094 -0.374 0.000 1.434 111 V CA 0.385 62.562 62.300 -0.204 0.000 1.121 111 V CB 0.424 32.154 31.823 -0.156 0.000 1.062 111 V HN 0.458 nan 8.190 nan 0.000 0.489 112 G N 1.523 110.103 108.800 -0.367 0.000 2.479 112 G HA2 -0.208 3.755 3.960 0.004 0.000 0.220 112 G HA3 -0.208 3.755 3.960 0.004 0.000 0.220 112 G C 0.984 175.486 174.900 -0.662 0.000 1.115 112 G CA 1.219 45.949 45.100 -0.616 0.000 0.757 112 G HN 0.648 nan 8.290 nan 0.000 0.560 113 D N 1.982 122.175 120.400 -0.344 0.000 2.116 113 D HA -0.210 4.433 4.640 0.004 0.000 0.193 113 D C 2.645 178.846 176.300 -0.164 0.000 0.998 113 D CA 1.289 55.185 54.000 -0.173 0.000 0.836 113 D CB -0.893 39.849 40.800 -0.097 0.000 0.951 113 D HN 0.346 nan 8.370 nan 0.000 0.449 114 A N 0.546 123.147 122.820 -0.364 0.000 2.159 114 A HA -0.253 4.070 4.320 0.004 0.000 0.222 114 A C 1.813 179.026 177.584 -0.619 0.000 1.163 114 A CA 1.268 53.022 52.037 -0.472 0.000 0.664 114 A CB -1.035 17.557 19.000 -0.680 0.000 0.803 114 A HN 0.250 nan 8.150 nan 0.000 0.470 115 Y N -0.713 119.349 120.300 -0.397 0.000 2.314 115 Y HA -0.083 4.470 4.550 0.004 0.000 0.293 115 Y C 2.064 177.888 175.900 -0.126 0.000 1.129 115 Y CA 0.145 58.049 58.100 -0.326 0.000 1.201 115 Y CB -1.487 36.875 38.460 -0.162 0.000 0.999 115 Y HN 0.578 nan 8.280 nan 0.000 0.541 116 F N 1.389 121.373 119.950 0.057 0.000 2.192 116 F HA -0.208 4.322 4.527 0.004 0.000 0.301 116 F C 1.913 177.765 175.800 0.087 0.000 1.079 116 F CA 1.374 59.428 58.000 0.090 0.000 1.303 116 F CB -1.062 37.976 39.000 0.064 0.000 1.024 116 F HN -0.012 nan 8.300 nan 0.000 0.494 117 S N -0.080 114.897 115.700 -1.205 0.000 2.754 117 S HA 0.323 4.795 4.470 0.004 0.000 0.223 117 S C 0.013 174.439 174.600 -0.291 0.000 0.951 117 S CA -0.115 57.489 58.200 -0.993 0.000 0.954 117 S CB -0.993 61.723 63.200 -0.807 0.000 0.780 117 S HN 0.118 nan 8.310 nan 0.000 0.509 118 V N 3.165 122.999 119.914 -0.134 0.000 2.525 118 V HA 0.491 4.613 4.120 0.004 0.000 0.299 118 V C -2.491 173.622 176.094 0.032 0.000 1.034 118 V CA -2.252 60.062 62.300 0.023 0.000 0.863 118 V CB 2.029 33.936 31.823 0.141 0.000 0.999 118 V HN 0.136 nan 8.190 nan 0.000 0.423 119 P HA 0.303 nan 4.420 nan 0.000 0.274 119 P C -0.827 176.515 177.300 0.069 0.000 1.231 119 P CA -0.359 62.776 63.100 0.059 0.000 0.790 119 P CB 1.928 33.659 31.700 0.051 0.000 0.951 120 L N 1.845 123.115 121.223 0.079 0.000 2.307 120 L HA 0.349 4.691 4.340 0.004 0.000 0.284 120 L C 0.112 177.032 176.870 0.083 0.000 1.023 120 L CA -0.810 54.074 54.840 0.074 0.000 0.810 120 L CB 0.883 42.970 42.059 0.046 0.000 1.231 120 L HN 0.259 nan 8.230 nan 0.000 0.423 121 D N 3.279 123.731 120.400 0.088 0.000 2.661 121 D HA -0.152 4.490 4.640 0.004 0.000 0.244 121 D C 1.132 177.498 176.300 0.110 0.000 1.196 121 D CA 0.665 54.724 54.000 0.098 0.000 0.881 121 D CB 0.887 41.750 40.800 0.106 0.000 1.141 121 D HN 0.633 nan 8.370 nan 0.000 0.530 122 E N 2.372 122.619 120.200 0.079 0.000 2.164 122 E HA -0.251 4.102 4.350 0.004 0.000 0.206 122 E C 1.151 177.779 176.600 0.046 0.000 1.032 122 E CA 1.765 58.201 56.400 0.060 0.000 0.832 122 E CB 0.092 29.820 29.700 0.047 0.000 0.742 122 E HN 0.581 nan 8.360 nan 0.000 0.460 123 D N -1.207 119.234 120.400 0.069 0.000 2.264 123 D HA -0.134 4.508 4.640 0.004 0.000 0.208 123 D C 1.475 177.783 176.300 0.014 0.000 0.966 123 D CA 0.629 54.661 54.000 0.053 0.000 0.864 123 D CB -0.123 40.737 40.800 0.099 0.000 0.933 123 D HN 0.189 nan 8.370 nan 0.000 0.499 124 F N 1.431 121.320 119.950 -0.102 0.000 2.387 124 F HA 0.096 4.626 4.527 0.004 0.000 0.294 124 F C 2.140 177.762 175.800 -0.296 0.000 1.093 124 F CA 0.306 58.213 58.000 -0.155 0.000 1.420 124 F CB 0.096 39.091 39.000 -0.008 0.000 1.086 124 F HN -0.269 nan 8.300 nan 0.000 0.531 125 R N 1.086 121.525 120.500 -0.100 0.000 2.165 125 R HA -0.294 4.049 4.340 0.004 0.000 0.254 125 R C 2.232 178.435 176.300 -0.161 0.000 1.153 125 R CA 2.465 58.514 56.100 -0.085 0.000 0.971 125 R CB -0.734 29.576 30.300 0.016 0.000 0.878 125 R HN 0.385 nan 8.270 nan 0.000 0.449 126 K N -0.166 120.056 120.400 -0.296 0.000 2.059 126 K HA -0.228 4.095 4.320 0.004 0.000 0.212 126 K C 1.534 178.123 176.600 -0.017 0.000 1.050 126 K CA 1.979 58.173 56.287 -0.155 0.000 0.927 126 K CB -0.647 31.745 32.500 -0.180 0.000 0.714 126 K HN 0.260 nan 8.250 nan 0.000 0.447 127 Y N 2.599 122.741 120.300 -0.264 0.000 2.639 127 Y HA -0.045 4.507 4.550 0.004 0.000 0.297 127 Y C 2.164 177.963 175.900 -0.169 0.000 1.151 127 Y CA 1.011 58.832 58.100 -0.465 0.000 1.335 127 Y CB -1.018 36.886 38.460 -0.926 0.000 0.994 127 Y HN 0.337 nan 8.280 nan 0.000 0.548 128 T N -2.964 111.637 114.554 0.079 0.000 3.086 128 T HA 0.465 4.817 4.350 0.004 0.000 0.250 128 T C 1.016 176.023 174.700 0.511 0.000 1.074 128 T CA 0.107 62.396 62.100 0.314 0.000 0.988 128 T CB -0.387 68.616 68.868 0.225 0.000 0.988 128 T HN 0.226 nan 8.240 nan 0.000 0.530 129 A N 2.262 125.310 122.820 0.381 0.000 2.580 129 A HA 0.459 4.781 4.320 0.004 0.000 0.244 129 A C 0.044 177.870 177.584 0.404 0.000 1.045 129 A CA -0.224 52.022 52.037 0.348 0.000 0.761 129 A CB -0.861 18.276 19.000 0.229 0.000 0.962 129 A HN 0.683 nan 8.150 nan 0.000 0.512 130 F N 0.154 120.190 119.950 0.143 0.000 2.620 130 F HA 0.883 5.412 4.527 0.004 0.000 0.320 130 F C -0.258 175.575 175.800 0.054 0.000 1.069 130 F CA -1.172 56.876 58.000 0.079 0.000 0.953 130 F CB 1.334 40.371 39.000 0.062 0.000 1.322 130 F HN 0.269 nan 8.300 nan 0.000 0.479 131 T N 2.848 117.392 114.554 -0.016 0.000 2.928 131 T HA 0.534 4.887 4.350 0.004 0.000 0.296 131 T C -0.573 174.083 174.700 -0.073 0.000 1.000 131 T CA -0.436 61.572 62.100 -0.153 0.000 0.989 131 T CB 1.196 70.001 68.868 -0.104 0.000 1.005 131 T HN 0.592 nan 8.240 nan 0.000 0.442 132 I N 6.027 126.529 120.570 -0.112 0.000 2.312 132 I HA 0.303 4.475 4.170 0.004 0.000 0.291 132 I C -1.884 174.184 176.117 -0.081 0.000 1.031 132 I CA -2.164 59.112 61.300 -0.040 0.000 1.293 132 I CB 0.908 38.911 38.000 0.005 0.000 1.403 132 I HN 0.307 nan 8.210 nan 0.000 0.484 133 P HA 0.202 nan 4.420 nan 0.000 0.279 133 P C -0.719 176.535 177.300 -0.076 0.000 1.276 133 P CA -0.374 62.677 63.100 -0.080 0.000 0.801 133 P CB 1.353 33.007 31.700 -0.077 0.000 1.127 134 S N -0.802 114.852 115.700 -0.077 0.000 2.566 134 S HA 0.537 5.009 4.470 0.004 0.000 0.298 134 S C 0.216 174.776 174.600 -0.066 0.000 1.083 134 S CA -0.982 57.176 58.200 -0.070 0.000 0.978 134 S CB 0.485 63.643 63.200 -0.070 0.000 1.073 134 S HN 0.292 nan 8.310 nan 0.000 0.491 135 I N 2.607 123.141 120.570 -0.061 0.000 2.752 135 I HA 0.058 4.230 4.170 0.004 0.000 0.287 135 I C 1.241 177.327 176.117 -0.051 0.000 1.188 135 I CA 0.267 61.534 61.300 -0.055 0.000 1.427 135 I CB -0.144 37.825 38.000 -0.052 0.000 1.365 135 I HN 0.968 nan 8.210 nan 0.000 0.585 136 N N 4.529 123.200 118.700 -0.048 0.000 2.678 136 N HA -0.273 4.470 4.740 0.004 0.000 0.250 136 N C -0.040 175.441 175.510 -0.048 0.000 1.136 136 N CA 1.173 54.196 53.050 -0.045 0.000 0.757 136 N CB -1.002 37.462 38.487 -0.038 0.000 1.135 136 N HN 0.776 nan 8.380 nan 0.000 0.565 137 N N -0.817 117.850 118.700 -0.055 0.000 2.725 137 N HA -0.213 4.529 4.740 0.004 0.000 0.251 137 N C 0.260 175.738 175.510 -0.053 0.000 1.031 137 N CA 1.325 54.340 53.050 -0.058 0.000 0.720 137 N CB -1.312 37.140 38.487 -0.058 0.000 0.930 137 N HN 0.708 nan 8.380 nan 0.000 0.543 138 E N -1.038 119.131 120.200 -0.052 0.000 2.358 138 E HA 0.015 4.368 4.350 0.004 0.000 0.195 138 E C 0.897 177.466 176.600 -0.052 0.000 1.010 138 E CA 0.946 57.317 56.400 -0.048 0.000 0.856 138 E CB 0.354 30.028 29.700 -0.045 0.000 0.795 138 E HN 0.453 nan 8.360 nan 0.000 0.504 139 T N -0.234 114.284 114.554 -0.059 0.000 2.853 139 T HA 0.351 4.704 4.350 0.004 0.000 0.311 139 T C -2.862 171.792 174.700 -0.077 0.000 1.307 139 T CA -2.125 59.936 62.100 -0.066 0.000 1.019 139 T CB 1.440 70.268 68.868 -0.067 0.000 1.264 139 T HN -0.307 nan 8.240 nan 0.000 0.497 140 P HA 0.424 nan 4.420 nan 0.000 0.272 140 P C -0.015 177.216 177.300 -0.115 0.000 1.240 140 P CA -0.173 62.868 63.100 -0.097 0.000 0.791 140 P CB 0.241 31.880 31.700 -0.101 0.000 0.978 141 G N 0.223 108.946 108.800 -0.127 0.000 2.539 141 G HA2 0.412 4.375 3.960 0.004 0.000 0.258 141 G HA3 0.412 4.375 3.960 0.004 0.000 0.258 141 G C -0.554 174.217 174.900 -0.215 0.000 1.202 141 G CA -0.546 44.465 45.100 -0.149 0.000 0.851 141 G HN 0.345 nan 8.290 nan 0.000 0.556 142 I N 1.737 122.150 120.570 -0.262 0.000 2.308 142 I HA 0.209 4.382 4.170 0.004 0.000 0.293 142 I C 0.624 176.351 176.117 -0.650 0.000 1.078 142 I CA -0.310 60.719 61.300 -0.451 0.000 1.292 142 I CB 0.565 38.284 38.000 -0.468 0.000 1.423 142 I HN 0.132 nan 8.210 nan 0.000 0.493 143 R N 5.832 125.981 120.500 -0.585 0.000 2.340 143 R HA 0.431 4.774 4.340 0.004 0.000 0.300 143 R C -0.970 174.899 176.300 -0.718 0.000 1.069 143 R CA -0.273 55.510 56.100 -0.529 0.000 0.984 143 R CB 0.785 30.899 30.300 -0.310 0.000 1.003 143 R HN 0.410 nan 8.270 nan 0.000 0.459 144 Y N -0.143 119.834 120.300 -0.538 0.000 2.790 144 Y HA 0.409 4.962 4.550 0.004 0.000 0.323 144 Y C 0.474 176.273 175.900 -0.168 0.000 1.230 144 Y CA -0.731 57.120 58.100 -0.414 0.000 1.121 144 Y CB 1.636 39.722 38.460 -0.624 0.000 1.328 144 Y HN 0.414 nan 8.280 nan 0.000 0.514 145 Q N -0.731 119.211 119.800 0.236 0.000 2.626 145 Q HA 0.430 4.773 4.340 0.004 0.000 0.300 145 Q C -2.100 174.065 176.000 0.276 0.000 0.988 145 Q CA -0.937 55.032 55.803 0.276 0.000 0.761 145 Q CB 2.885 31.718 28.738 0.159 0.000 1.494 145 Q HN 0.672 nan 8.270 nan 0.000 0.439 146 Y N 0.283 120.701 120.300 0.197 0.000 2.446 146 Y HA 0.328 4.881 4.550 0.004 0.000 0.338 146 Y C 0.312 176.264 175.900 0.087 0.000 1.055 146 Y CA 0.029 58.216 58.100 0.146 0.000 1.101 146 Y CB 1.703 40.224 38.460 0.101 0.000 1.221 146 Y HN 0.693 nan 8.280 nan 0.000 0.460 147 N N 0.167 119.038 118.700 0.285 0.000 2.273 147 N HA 0.135 4.877 4.740 0.004 0.000 0.192 147 N C -0.748 174.876 175.510 0.191 0.000 1.132 147 N CA 0.083 53.243 53.050 0.184 0.000 0.887 147 N CB 1.145 39.712 38.487 0.134 0.000 1.048 147 N HN 0.318 nan 8.380 nan 0.000 0.490 148 V N -1.843 118.241 119.914 0.283 0.000 3.181 148 V HA 0.508 4.630 4.120 0.004 0.000 0.314 148 V C -0.125 176.055 176.094 0.144 0.000 1.173 148 V CA -1.255 61.175 62.300 0.217 0.000 1.052 148 V CB 1.153 33.129 31.823 0.255 0.000 1.123 148 V HN -0.108 nan 8.190 nan 0.000 0.454 149 L N 1.992 123.271 121.223 0.093 0.000 2.499 149 L HA 0.341 4.684 4.340 0.004 0.000 0.273 149 L C -2.275 174.574 176.870 -0.035 0.000 1.195 149 L CA -0.973 53.879 54.840 0.020 0.000 0.882 149 L CB 0.489 42.549 42.059 0.002 0.000 1.133 149 L HN 0.511 nan 8.230 nan 0.000 0.483 150 P HA 0.207 nan 4.420 nan 0.000 0.288 150 P C -0.858 176.472 177.300 0.049 0.000 1.267 150 P CA -0.694 62.121 63.100 -0.474 0.000 0.815 150 P CB 0.860 31.983 31.700 -0.961 0.000 0.989 151 Q N 0.842 120.766 119.800 0.207 0.000 2.454 151 Q HA 0.278 4.620 4.340 0.004 0.000 0.247 151 Q C 1.246 177.439 176.000 0.322 0.000 1.028 151 Q CA 0.938 56.936 55.803 0.325 0.000 0.910 151 Q CB -0.026 28.838 28.738 0.211 0.000 1.276 151 Q HN 0.861 nan 8.270 nan 0.000 0.489 152 G N 0.934 109.928 108.800 0.324 0.000 2.175 152 G HA2 -0.270 3.692 3.960 0.004 0.000 0.265 152 G HA3 -0.270 3.692 3.960 0.004 0.000 0.265 152 G C -0.619 174.530 174.900 0.415 0.000 0.979 152 G CA 0.589 45.909 45.100 0.366 0.000 0.663 152 G HN 0.645 nan 8.290 nan 0.000 0.533 153 W N 1.368 122.653 121.300 -0.025 0.000 2.512 153 W HA 0.630 5.292 4.660 0.004 0.000 0.335 153 W C 1.351 177.790 176.519 -0.134 0.000 1.088 153 W CA -1.067 56.149 57.345 -0.215 0.000 1.236 153 W CB 0.888 30.018 29.460 -0.549 0.000 1.307 153 W HN 0.128 nan 8.180 nan 0.000 0.567 154 K N 2.459 122.615 120.400 -0.406 0.000 2.062 154 K HA 0.014 4.336 4.320 0.004 0.000 0.205 154 K C 1.712 177.755 176.600 -0.929 0.000 1.051 154 K CA 1.683 57.704 56.287 -0.443 0.000 0.941 154 K CB -0.780 31.643 32.500 -0.129 0.000 0.719 154 K HN 0.624 nan 8.250 nan 0.000 0.440 155 G N 0.614 108.217 108.800 -1.995 0.000 2.470 155 G HA2 -0.207 3.755 3.960 0.004 0.000 0.220 155 G HA3 -0.207 3.755 3.960 0.004 0.000 0.220 155 G C 1.215 175.132 174.900 -1.638 0.000 1.121 155 G CA 0.772 44.444 45.100 -2.380 0.000 0.766 155 G HN 0.359 nan 8.290 nan 0.000 0.553 156 S N 1.569 116.610 115.700 -1.098 0.000 2.336 156 S HA -0.058 4.414 4.470 0.004 0.000 0.214 156 S C 0.148 174.220 174.600 -0.880 0.000 1.032 156 S CA 1.392 59.107 58.200 -0.807 0.000 1.001 156 S CB -0.886 61.803 63.200 -0.851 0.000 0.953 156 S HN 0.382 nan 8.310 nan 0.000 0.430 157 P HA -0.022 nan 4.420 nan 0.000 0.229 157 P C 0.806 177.975 177.300 -0.218 0.000 1.150 157 P CA 1.137 64.098 63.100 -0.233 0.000 0.765 157 P CB -0.073 31.602 31.700 -0.041 0.000 0.783 158 A N 0.628 123.179 122.820 -0.448 0.000 1.843 158 A HA -0.056 4.267 4.320 0.004 0.000 0.213 158 A C 2.305 179.675 177.584 -0.357 0.000 1.202 158 A CA 0.941 52.685 52.037 -0.488 0.000 0.607 158 A CB -1.291 17.086 19.000 -1.039 0.000 0.847 158 A HN 0.090 nan 8.150 nan 0.000 0.445 159 I N -1.846 118.490 120.570 -0.390 0.000 2.361 159 I HA -0.164 4.009 4.170 0.004 0.000 0.251 159 I C 1.664 177.743 176.117 -0.064 0.000 1.133 159 I CA 1.091 62.264 61.300 -0.211 0.000 1.413 159 I CB -0.165 37.728 38.000 -0.178 0.000 1.073 159 I HN 0.342 nan 8.210 nan 0.000 0.424 160 F N 1.485 121.323 119.950 -0.187 0.000 2.757 160 F HA 0.066 4.595 4.527 0.004 0.000 0.292 160 F C 1.804 177.564 175.800 -0.067 0.000 1.204 160 F CA -0.019 57.936 58.000 -0.075 0.000 1.417 160 F CB -0.243 38.780 39.000 0.039 0.000 1.001 160 F HN -0.020 nan 8.300 nan 0.000 0.508 161 Q N 0.351 120.086 119.800 -0.109 0.000 1.984 161 Q HA -0.121 4.222 4.340 0.004 0.000 0.196 161 Q C 2.509 178.392 176.000 -0.194 0.000 0.975 161 Q CA 2.361 58.096 55.803 -0.113 0.000 0.827 161 Q CB -0.531 28.156 28.738 -0.084 0.000 0.894 161 Q HN 0.411 nan 8.270 nan 0.000 0.438 162 S N -0.415 115.172 115.700 -0.187 0.000 2.400 162 S HA -0.224 4.248 4.470 0.004 0.000 0.234 162 S C 2.046 176.484 174.600 -0.270 0.000 1.049 162 S CA 1.779 59.869 58.200 -0.183 0.000 1.039 162 S CB -0.755 62.361 63.200 -0.140 0.000 0.856 162 S HN 0.337 nan 8.310 nan 0.000 0.465 163 S N 0.929 116.349 115.700 -0.466 0.000 2.446 163 S HA 0.255 4.728 4.470 0.004 0.000 0.225 163 S C 1.784 175.956 174.600 -0.713 0.000 1.016 163 S CA 0.670 58.472 58.200 -0.662 0.000 0.943 163 S CB -0.254 62.341 63.200 -1.009 0.000 0.786 163 S HN 0.311 nan 8.310 nan 0.000 0.508 164 M N 2.046 121.282 119.600 -0.606 0.000 2.388 164 M HA 0.001 4.484 4.480 0.004 0.000 0.265 164 M C 1.828 177.994 176.300 -0.222 0.000 1.088 164 M CA 1.092 56.206 55.300 -0.310 0.000 1.134 164 M CB -1.334 31.234 32.600 -0.053 0.000 1.384 164 M HN 0.372 nan 8.290 nan 0.000 0.447 165 T N 0.047 114.479 114.554 -0.203 0.000 2.668 165 T HA -0.118 4.235 4.350 0.004 0.000 0.262 165 T C 1.780 176.392 174.700 -0.147 0.000 1.045 165 T CA 1.059 63.084 62.100 -0.125 0.000 1.152 165 T CB -0.276 68.536 68.868 -0.094 0.000 0.864 165 T HN 0.354 nan 8.240 nan 0.000 0.419 166 K N 1.067 121.349 120.400 -0.196 0.000 2.074 166 K HA -0.058 4.265 4.320 0.004 0.000 0.209 166 K C 2.307 178.745 176.600 -0.270 0.000 1.048 166 K CA 1.451 57.634 56.287 -0.174 0.000 0.926 166 K CB -0.604 31.800 32.500 -0.160 0.000 0.713 166 K HN 0.358 nan 8.250 nan 0.000 0.444 167 I N 0.980 121.234 120.570 -0.526 0.000 2.286 167 I HA -0.275 3.897 4.170 0.004 0.000 0.248 167 I C 2.153 178.091 176.117 -0.298 0.000 1.115 167 I CA 1.235 62.090 61.300 -0.741 0.000 1.392 167 I CB -0.180 37.342 38.000 -0.797 0.000 1.065 167 I HN 0.105 nan 8.210 nan 0.000 0.418 168 L N -0.434 120.690 121.223 -0.165 0.000 2.202 168 L HA -0.038 4.305 4.340 0.004 0.000 0.205 168 L C 2.537 179.446 176.870 0.064 0.000 1.083 168 L CA 0.397 55.220 54.840 -0.028 0.000 0.790 168 L CB -0.508 41.536 42.059 -0.024 0.000 0.942 168 L HN 0.071 nan 8.230 nan 0.000 0.452 169 E N 0.488 120.707 120.200 0.031 0.000 2.086 169 E HA -0.240 4.113 4.350 0.004 0.000 0.205 169 E C -0.375 176.284 176.600 0.097 0.000 1.027 169 E CA 1.676 58.110 56.400 0.056 0.000 0.830 169 E CB -2.081 27.639 29.700 0.033 0.000 0.751 169 E HN 0.330 nan 8.360 nan 0.000 0.456 170 P HA -0.145 nan 4.420 nan 0.000 0.223 170 P C 1.026 178.456 177.300 0.218 0.000 1.140 170 P CA 1.064 64.270 63.100 0.177 0.000 0.783 170 P CB -0.123 31.721 31.700 0.240 0.000 0.759 171 F N -1.754 118.223 119.950 0.045 0.000 2.537 171 F HA 0.251 4.780 4.527 0.004 0.000 0.277 171 F C 2.251 178.033 175.800 -0.029 0.000 1.013 171 F CA 0.129 58.111 58.000 -0.030 0.000 1.332 171 F CB 0.066 38.987 39.000 -0.131 0.000 1.108 171 F HN -0.432 nan 8.300 nan 0.000 0.679 172 R N 0.828 121.443 120.500 0.191 0.000 2.096 172 R HA -0.146 4.197 4.340 0.004 0.000 0.229 172 R C 2.209 178.511 176.300 0.004 0.000 1.134 172 R CA 1.635 57.794 56.100 0.099 0.000 0.917 172 R CB -0.440 29.920 30.300 0.099 0.000 0.832 172 R HN 0.053 nan 8.270 nan 0.000 0.430 173 K N 0.422 120.834 120.400 0.020 0.000 2.228 173 K HA -0.261 4.061 4.320 0.004 0.000 0.205 173 K C 2.054 178.635 176.600 -0.032 0.000 1.045 173 K CA 1.667 57.954 56.287 0.001 0.000 0.931 173 K CB -0.003 32.509 32.500 0.019 0.000 0.727 173 K HN 0.149 nan 8.250 nan 0.000 0.458 174 Q N 1.252 121.011 119.800 -0.068 0.000 2.008 174 Q HA -0.065 4.277 4.340 0.004 0.000 0.196 174 Q C -0.323 175.571 176.000 -0.177 0.000 0.973 174 Q CA 1.496 57.225 55.803 -0.123 0.000 0.826 174 Q CB -0.091 28.547 28.738 -0.167 0.000 0.894 174 Q HN 0.136 nan 8.270 nan 0.000 0.439 175 N N 1.830 120.362 118.700 -0.279 0.000 2.589 175 N HA 0.251 4.994 4.740 0.004 0.000 0.232 175 N C -2.403 173.033 175.510 -0.125 0.000 1.015 175 N CA -1.308 51.594 53.050 -0.246 0.000 0.931 175 N CB 1.610 39.861 38.487 -0.394 0.000 1.150 175 N HN 0.255 nan 8.380 nan 0.000 0.512 176 P HA 0.013 nan 4.420 nan 0.000 0.257 176 P C 0.005 177.285 177.300 -0.033 0.000 1.241 176 P CA 0.404 63.480 63.100 -0.041 0.000 0.816 176 P CB 0.272 31.952 31.700 -0.033 0.000 1.150 177 D N -0.154 120.220 120.400 -0.042 0.000 2.325 177 D HA 0.038 4.680 4.640 0.004 0.000 0.234 177 D C 0.155 176.445 176.300 -0.017 0.000 1.122 177 D CA 0.135 54.116 54.000 -0.032 0.000 0.850 177 D CB 0.044 40.822 40.800 -0.037 0.000 0.921 177 D HN 0.194 nan 8.370 nan 0.000 0.513 178 I N 0.429 120.997 120.570 -0.004 0.000 2.656 178 I HA 0.219 4.392 4.170 0.004 0.000 0.292 178 I C -0.848 175.303 176.117 0.058 0.000 1.144 178 I CA -1.201 60.123 61.300 0.040 0.000 1.038 178 I CB 2.758 40.797 38.000 0.064 0.000 1.244 178 I HN -0.283 nan 8.210 nan 0.000 0.420 179 V N 6.291 126.248 119.914 0.071 0.000 2.581 179 V HA 0.517 4.639 4.120 0.004 0.000 0.303 179 V C -0.502 175.673 176.094 0.135 0.000 1.041 179 V CA -0.609 61.739 62.300 0.080 0.000 0.907 179 V CB 2.112 33.959 31.823 0.039 0.000 0.994 179 V HN 0.397 nan 8.190 nan 0.000 0.442 180 I N 4.599 125.261 120.570 0.152 0.000 2.439 180 I HA 0.440 4.612 4.170 0.004 0.000 0.285 180 I C -1.065 175.200 176.117 0.247 0.000 1.021 180 I CA -0.302 61.102 61.300 0.174 0.000 1.091 180 I CB 1.450 39.526 38.000 0.127 0.000 1.242 180 I HN 0.633 nan 8.210 nan 0.000 0.439 181 Y N 6.079 126.481 120.300 0.170 0.000 2.429 181 Y HA 0.562 5.115 4.550 0.004 0.000 0.342 181 Y C -0.669 175.413 175.900 0.302 0.000 1.004 181 Y CA -0.995 57.234 58.100 0.215 0.000 1.075 181 Y CB 1.533 40.132 38.460 0.231 0.000 1.214 181 Y HN 0.560 nan 8.280 nan 0.000 0.455 182 Q N 6.088 125.585 119.800 -0.506 0.000 2.381 182 Q HA 0.234 4.577 4.340 0.004 0.000 0.263 182 Q C -2.243 173.492 176.000 -0.442 0.000 1.030 182 Q CA -0.736 54.870 55.803 -0.328 0.000 0.772 182 Q CB 0.989 29.676 28.738 -0.086 0.000 1.232 182 Q HN 0.762 nan 8.270 nan 0.000 0.476 183 Y N 6.675 126.830 120.300 -0.241 0.000 2.328 183 Y HA 0.269 4.822 4.550 0.004 0.000 0.337 183 Y C 0.524 176.535 175.900 0.186 0.000 0.966 183 Y CA -0.316 57.783 58.100 -0.001 0.000 1.136 183 Y CB 0.601 39.179 38.460 0.197 0.000 1.170 183 Y HN 0.850 nan 8.280 nan 0.000 0.470 184 M N 1.799 121.097 119.600 -0.504 0.000 7.319 184 M HA -0.403 4.079 4.480 0.004 0.000 0.312 184 M C 0.570 176.893 176.300 0.037 0.000 0.480 184 M CA 2.107 57.252 55.300 -0.259 0.000 1.311 184 M CB -1.318 31.125 32.600 -0.261 0.000 0.421 184 M HN 0.659 nan 8.290 nan 0.000 0.892 185 D N 1.404 121.872 120.400 0.113 0.000 2.363 185 D HA 0.125 4.767 4.640 0.004 0.000 0.226 185 D C -0.077 176.215 176.300 -0.013 0.000 1.020 185 D CA 0.816 54.858 54.000 0.071 0.000 0.892 185 D CB -0.332 40.498 40.800 0.051 0.000 0.900 185 D HN 0.491 nan 8.370 nan 0.000 0.531 186 D N -0.448 119.965 120.400 0.021 0.000 2.414 186 D HA 0.483 5.126 4.640 0.004 0.000 0.241 186 D C -0.708 175.456 176.300 -0.226 0.000 1.008 186 D CA -0.846 53.079 54.000 -0.126 0.000 1.001 186 D CB 1.340 42.024 40.800 -0.194 0.000 1.277 186 D HN -0.255 nan 8.370 nan 0.000 0.538 187 L N 0.808 121.825 121.223 -0.344 0.000 2.349 187 L HA 0.371 4.713 4.340 0.004 0.000 0.278 187 L C -1.596 175.056 176.870 -0.363 0.000 0.996 187 L CA -0.709 53.981 54.840 -0.250 0.000 0.825 187 L CB 1.020 42.997 42.059 -0.136 0.000 1.243 187 L HN 0.355 nan 8.230 nan 0.000 0.412 188 Y N 3.749 124.114 120.300 0.109 0.000 2.326 188 Y HA 0.599 5.151 4.550 0.004 0.000 0.337 188 Y C -0.016 175.973 175.900 0.148 0.000 1.023 188 Y CA -0.731 57.467 58.100 0.164 0.000 1.143 188 Y CB 1.398 40.004 38.460 0.243 0.000 1.183 188 Y HN 0.191 nan 8.280 nan 0.000 0.485 189 V N 3.376 123.422 119.914 0.220 0.000 2.447 189 V HA 0.769 4.891 4.120 0.004 0.000 0.292 189 V C 0.103 176.337 176.094 0.233 0.000 1.021 189 V CA -0.689 61.724 62.300 0.189 0.000 0.850 189 V CB 1.382 33.271 31.823 0.111 0.000 1.005 189 V HN 0.938 nan 8.190 nan 0.000 0.426 190 G N 2.827 111.731 108.800 0.173 0.000 2.569 190 G HA2 0.908 4.870 3.960 0.004 0.000 0.300 190 G HA3 0.908 4.870 3.960 0.004 0.000 0.300 190 G C -0.789 174.162 174.900 0.085 0.000 1.269 190 G CA -0.299 44.860 45.100 0.099 0.000 0.959 190 G HN 1.077 nan 8.290 nan 0.000 0.478 191 S N -1.035 114.675 115.700 0.017 0.000 2.597 191 S HA 0.311 4.783 4.470 0.004 0.000 0.274 191 S C -0.610 173.960 174.600 -0.051 0.000 1.132 191 S CA -0.702 57.511 58.200 0.023 0.000 0.835 191 S CB 1.666 64.938 63.200 0.119 0.000 1.092 191 S HN 0.498 nan 8.310 nan 0.000 0.457 192 D N 0.637 121.012 120.400 -0.043 0.000 2.349 192 D HA 0.081 4.723 4.640 0.004 0.000 0.224 192 D C 0.539 176.821 176.300 -0.031 0.000 1.029 192 D CA 0.040 54.004 54.000 -0.060 0.000 0.879 192 D CB -0.117 40.653 40.800 -0.050 0.000 0.906 192 D HN 0.277 nan 8.370 nan 0.000 0.528 193 L N 2.250 123.479 121.223 0.010 0.000 2.529 193 L HA -0.044 4.298 4.340 0.004 0.000 0.287 193 L C 1.188 178.081 176.870 0.038 0.000 1.241 193 L CA 0.262 55.124 54.840 0.037 0.000 0.857 193 L CB -0.375 41.730 42.059 0.075 0.000 1.113 193 L HN 0.155 nan 8.230 nan 0.000 0.504 194 E N 2.515 122.737 120.200 0.036 0.000 2.438 194 E HA -0.023 4.329 4.350 0.004 0.000 0.261 194 E C 1.228 177.871 176.600 0.072 0.000 1.103 194 E CA -0.031 56.392 56.400 0.038 0.000 0.959 194 E CB 0.393 30.111 29.700 0.030 0.000 0.958 194 E HN 0.442 nan 8.360 nan 0.000 0.447 195 I N 1.030 121.643 120.570 0.072 0.000 2.093 195 I HA -0.328 3.845 4.170 0.004 0.000 0.239 195 I C 2.116 178.305 176.117 0.120 0.000 1.026 195 I CA 1.989 63.352 61.300 0.105 0.000 1.295 195 I CB -1.500 36.554 38.000 0.090 0.000 1.007 195 I HN 0.717 nan 8.210 nan 0.000 0.401 196 G N 0.250 109.097 108.800 0.078 0.000 2.433 196 G HA2 -0.238 3.725 3.960 0.004 0.000 0.216 196 G HA3 -0.238 3.725 3.960 0.004 0.000 0.216 196 G C 1.588 176.522 174.900 0.057 0.000 1.186 196 G CA 0.846 45.982 45.100 0.060 0.000 0.779 196 G HN 0.564 nan 8.290 nan 0.000 0.543 197 Q N -0.769 119.067 119.800 0.060 0.000 2.297 197 Q HA -0.132 4.210 4.340 0.004 0.000 0.208 197 Q C 2.138 178.180 176.000 0.071 0.000 0.981 197 Q CA 1.471 57.305 55.803 0.052 0.000 0.876 197 Q CB -0.165 28.600 28.738 0.045 0.000 0.921 197 Q HN 0.795 nan 8.270 nan 0.000 0.446 198 H N 0.504 119.585 119.070 0.018 0.000 2.306 198 H HA 0.085 4.643 4.556 0.004 0.000 0.307 198 H C 1.827 177.177 175.328 0.035 0.000 1.061 198 H CA 1.301 57.361 56.048 0.021 0.000 1.359 198 H CB 0.246 30.008 29.762 0.000 0.000 1.407 198 H HN -0.011 nan 8.280 nan 0.000 0.517 199 R N -0.151 120.274 120.500 -0.124 0.000 2.105 199 R HA -0.117 4.225 4.340 0.004 0.000 0.239 199 R C 2.412 178.648 176.300 -0.106 0.000 1.135 199 R CA 1.900 57.916 56.100 -0.140 0.000 0.967 199 R CB -0.575 29.733 30.300 0.014 0.000 0.861 199 R HN 0.600 nan 8.270 nan 0.000 0.442 200 T N -0.168 114.359 114.554 -0.046 0.000 2.652 200 T HA -0.165 4.187 4.350 0.004 0.000 0.267 200 T C 1.857 176.554 174.700 -0.004 0.000 1.039 200 T CA 1.202 63.296 62.100 -0.010 0.000 1.153 200 T CB -0.173 68.703 68.868 0.013 0.000 0.863 200 T HN 0.028 nan 8.240 nan 0.000 0.428 201 K N 0.447 120.844 120.400 -0.005 0.000 2.209 201 K HA 0.078 4.400 4.320 0.004 0.000 0.204 201 K C 2.045 178.678 176.600 0.055 0.000 1.048 201 K CA 0.648 56.989 56.287 0.090 0.000 0.940 201 K CB -0.444 32.122 32.500 0.111 0.000 0.729 201 K HN 0.350 nan 8.250 nan 0.000 0.451 202 I N 0.586 121.086 120.570 -0.116 0.000 2.233 202 I HA -0.184 3.988 4.170 0.004 0.000 0.243 202 I C 2.194 178.237 176.117 -0.124 0.000 1.093 202 I CA 1.257 62.454 61.300 -0.171 0.000 1.380 202 I CB -1.167 36.702 38.000 -0.218 0.000 1.067 202 I HN 0.250 nan 8.210 nan 0.000 0.413 203 E N 1.845 122.004 120.200 -0.068 0.000 2.049 203 E HA -0.259 4.094 4.350 0.004 0.000 0.198 203 E C 1.996 178.594 176.600 -0.004 0.000 1.007 203 E CA 1.986 58.371 56.400 -0.026 0.000 0.809 203 E CB -0.274 29.427 29.700 0.002 0.000 0.749 203 E HN 0.486 nan 8.360 nan 0.000 0.450 204 E N 0.360 120.581 120.200 0.035 0.000 2.065 204 E HA -0.217 4.136 4.350 0.004 0.000 0.201 204 E C 2.128 178.702 176.600 -0.044 0.000 1.016 204 E CA 1.324 57.792 56.400 0.113 0.000 0.818 204 E CB -0.443 29.394 29.700 0.227 0.000 0.749 204 E HN 0.307 nan 8.360 nan 0.000 0.453 205 L N 1.368 122.348 121.223 -0.405 0.000 2.042 205 L HA -0.210 4.133 4.340 0.004 0.000 0.210 205 L C 2.213 178.913 176.870 -0.284 0.000 1.076 205 L CA 1.760 56.127 54.840 -0.789 0.000 0.749 205 L CB -0.442 41.030 42.059 -0.978 0.000 0.893 205 L HN 0.139 nan 8.230 nan 0.000 0.432 206 R N -0.748 119.660 120.500 -0.153 0.000 2.096 206 R HA -0.178 4.164 4.340 0.004 0.000 0.235 206 R C 2.182 178.494 176.300 0.020 0.000 1.127 206 R CA 1.222 57.285 56.100 -0.062 0.000 0.968 206 R CB -0.103 30.168 30.300 -0.047 0.000 0.861 206 R HN 0.527 nan 8.270 nan 0.000 0.440 207 Q N -0.055 119.794 119.800 0.082 0.000 2.020 207 Q HA -0.149 4.194 4.340 0.004 0.000 0.202 207 Q C 1.992 178.091 176.000 0.164 0.000 0.982 207 Q CA 1.663 57.542 55.803 0.127 0.000 0.838 207 Q CB -0.732 28.109 28.738 0.171 0.000 0.899 207 Q HN 0.488 nan 8.270 nan 0.000 0.423 208 H N 0.236 119.322 119.070 0.027 0.000 2.431 208 H HA -0.099 4.459 4.556 0.004 0.000 0.297 208 H C 1.984 177.396 175.328 0.138 0.000 1.115 208 H CA 1.217 57.321 56.048 0.093 0.000 1.277 208 H CB -0.240 29.544 29.762 0.037 0.000 1.372 208 H HN 0.110 nan 8.280 nan 0.000 0.516 209 L N -1.404 119.917 121.223 0.163 0.000 2.298 209 L HA -0.021 4.322 4.340 0.004 0.000 0.209 209 L C 1.872 178.831 176.870 0.148 0.000 1.084 209 L CA 0.125 55.043 54.840 0.129 0.000 0.816 209 L CB -0.061 42.009 42.059 0.019 0.000 0.967 209 L HN 0.149 nan 8.230 nan 0.000 0.460 210 L N -0.276 121.009 121.223 0.103 0.000 2.027 210 L HA -0.147 4.195 4.340 0.004 0.000 0.206 210 L C 2.778 179.711 176.870 0.105 0.000 1.074 210 L CA 1.485 56.373 54.840 0.081 0.000 0.745 210 L CB -0.640 41.449 42.059 0.048 0.000 0.898 210 L HN 0.161 nan 8.230 nan 0.000 0.433 211 R N -1.159 119.403 120.500 0.103 0.000 2.119 211 R HA -0.265 4.077 4.340 0.004 0.000 0.246 211 R C 2.235 178.595 176.300 0.099 0.000 1.146 211 R CA 2.200 58.340 56.100 0.068 0.000 0.962 211 R CB -0.847 29.474 30.300 0.036 0.000 0.863 211 R HN 0.427 nan 8.270 nan 0.000 0.442 212 W N -0.903 120.410 121.300 0.022 0.000 2.441 212 W HA 0.059 4.722 4.660 0.004 0.000 0.302 212 W C 0.925 177.481 176.519 0.061 0.000 1.191 212 W CA 1.888 59.257 57.345 0.041 0.000 1.327 212 W CB 0.198 29.692 29.460 0.056 0.000 1.128 212 W HN 0.433 nan 8.180 nan 0.000 0.522 213 G N 0.268 109.279 108.800 0.352 0.000 3.181 213 G HA2 0.276 4.238 3.960 0.004 0.000 0.230 213 G HA3 0.276 4.238 3.960 0.004 0.000 0.230 213 G C -1.425 173.608 174.900 0.221 0.000 2.154 213 G CA -0.318 44.945 45.100 0.271 0.000 1.020 213 G HN 0.353 nan 8.290 nan 0.000 0.494 214 L N -2.712 118.601 121.223 0.151 0.000 3.349 214 L HA 0.555 4.897 4.340 0.004 0.000 0.265 214 L C -0.256 176.634 176.870 0.035 0.000 0.964 214 L CA -0.850 54.037 54.840 0.079 0.000 1.103 214 L CB -0.320 41.763 42.059 0.040 0.000 1.838 214 L HN 0.071 nan 8.230 nan 0.000 0.527 215 T N 1.809 116.365 114.554 0.004 0.000 2.855 215 T HA 0.468 4.821 4.350 0.004 0.000 0.314 215 T C 0.724 175.404 174.700 -0.033 0.000 1.077 215 T CA 0.504 62.597 62.100 -0.012 0.000 1.095 215 T CB 0.262 69.113 68.868 -0.028 0.000 0.987 215 T HN 0.749 nan 8.240 nan 0.000 0.546 216 T N 2.481 117.013 114.554 -0.037 0.000 3.390 216 T HA 0.383 4.736 4.350 0.004 0.000 0.315 216 T C -2.505 172.160 174.700 -0.058 0.000 1.799 216 T CA -1.258 60.808 62.100 -0.057 0.000 1.553 216 T CB 0.208 69.037 68.868 -0.064 0.000 1.002 216 T HN 0.322 nan 8.240 nan 0.000 0.715 232 Y N 0.307 120.661 120.300 0.090 0.000 2.354 232 Y HA 0.700 5.253 4.550 0.004 0.000 0.330 232 Y C -0.368 175.617 175.900 0.141 0.000 1.011 232 Y CA -0.472 57.696 58.100 0.114 0.000 1.099 232 Y CB 2.379 40.892 38.460 0.089 0.000 1.179 232 Y HN 0.725 nan 8.280 nan 0.000 0.442 233 E N 2.432 122.702 120.200 0.116 0.000 2.433 233 E HA 0.526 4.878 4.350 0.004 0.000 0.278 233 E C -1.663 174.968 176.600 0.051 0.000 0.976 233 E CA -0.778 55.718 56.400 0.160 0.000 0.793 233 E CB 1.835 31.602 29.700 0.112 0.000 1.311 233 E HN 0.455 nan 8.360 nan 0.000 0.460 234 L N 0.934 122.231 121.223 0.122 0.000 2.479 234 L HA 0.328 4.670 4.340 0.004 0.000 0.248 234 L C -0.114 176.758 176.870 0.004 0.000 1.205 234 L CA 0.412 55.361 54.840 0.183 0.000 0.817 234 L CB 0.114 42.346 42.059 0.289 0.000 1.162 234 L HN 0.570 nan 8.230 nan 0.000 0.486 235 H N -0.878 118.197 119.070 0.009 0.000 2.823 235 H HA 0.222 4.780 4.556 0.004 0.000 0.222 235 H C -2.002 173.009 175.328 -0.529 0.000 1.414 235 H CA -0.775 55.169 56.048 -0.172 0.000 1.289 235 H CB 0.336 30.054 29.762 -0.073 0.000 1.970 235 H HN 0.371 nan 8.280 nan 0.000 0.517 236 P HA -0.219 nan 4.420 nan 0.000 0.221 236 P C 1.458 178.260 177.300 -0.830 0.000 1.141 236 P CA 1.496 63.701 63.100 -1.492 0.000 0.794 236 P CB 0.348 31.438 31.700 -1.018 0.000 0.764 237 D N 0.721 120.849 120.400 -0.452 0.000 2.183 237 D HA -0.180 4.462 4.640 0.004 0.000 0.203 237 D C 1.535 177.752 176.300 -0.138 0.000 0.969 237 D CA 1.265 55.124 54.000 -0.235 0.000 0.842 237 D CB -0.450 40.267 40.800 -0.139 0.000 0.957 237 D HN 0.300 nan 8.370 nan 0.000 0.484 238 K N -0.772 119.572 120.400 -0.094 0.000 2.365 238 K HA -0.015 4.307 4.320 0.004 0.000 0.197 238 K C 0.220 176.948 176.600 0.213 0.000 1.042 238 K CA -0.298 56.028 56.287 0.065 0.000 0.987 238 K CB -0.345 32.220 32.500 0.109 0.000 0.779 238 K HN -0.063 nan 8.250 nan 0.000 0.484 239 W N 3.927 125.251 121.300 0.039 0.000 2.688 239 W HA 0.122 4.785 4.660 0.005 0.000 0.402 239 W C -0.631 175.913 176.519 0.042 0.000 1.188 239 W CA -0.607 56.767 57.345 0.050 0.000 1.561 239 W CB -1.200 28.289 29.460 0.049 0.000 1.653 239 W HN -0.117 nan 8.180 nan 0.000 0.442 240 T N 2.051 116.753 114.554 0.248 0.000 2.771 240 T HA 0.320 4.672 4.350 0.004 0.000 0.291 240 T C 0.310 175.098 174.700 0.146 0.000 0.954 240 T CA -0.733 61.461 62.100 0.157 0.000 1.045 240 T CB 1.307 70.241 68.868 0.110 0.000 0.917 240 T HN 0.124 nan 8.240 nan 0.000 0.484 241 V N 2.593 122.585 119.914 0.131 0.000 2.415 241 V HA 0.229 4.352 4.120 0.004 0.000 0.267 241 V C 0.412 176.564 176.094 0.095 0.000 1.042 241 V CA -0.832 61.536 62.300 0.113 0.000 1.000 241 V CB -0.129 31.765 31.823 0.119 0.000 1.015 241 V HN 0.695 nan 8.190 nan 0.000 0.478 242 Q N 5.919 125.767 119.800 0.080 0.000 2.299 242 Q HA 0.447 4.790 4.340 0.004 0.000 0.246 242 Q C -2.228 173.823 176.000 0.084 0.000 0.935 242 Q CA -1.320 54.526 55.803 0.072 0.000 0.887 242 Q CB 1.890 30.661 28.738 0.055 0.000 1.223 242 Q HN 0.671 nan 8.270 nan 0.000 0.439 243 P HA 0.343 nan 4.420 nan 0.000 0.293 243 P C -0.473 176.829 177.300 0.003 0.000 1.291 243 P CA -0.629 62.505 63.100 0.058 0.000 0.867 243 P CB 1.259 32.983 31.700 0.040 0.000 1.074 244 I N 2.717 123.273 120.570 -0.025 0.000 2.588 244 I HA 0.084 4.256 4.170 0.004 0.000 0.283 244 I C 0.786 176.806 176.117 -0.161 0.000 1.119 244 I CA -0.196 60.993 61.300 -0.185 0.000 1.419 244 I CB 0.938 38.733 38.000 -0.341 0.000 1.394 244 I HN 0.182 nan 8.210 nan 0.000 0.562 245 V N 7.188 126.997 119.914 -0.175 0.000 2.409 245 V HA 0.474 4.596 4.120 0.004 0.000 0.290 245 V C -0.325 175.704 176.094 -0.109 0.000 1.017 245 V CA -0.814 61.420 62.300 -0.109 0.000 0.841 245 V CB 1.375 33.163 31.823 -0.058 0.000 1.003 245 V HN 0.538 nan 8.190 nan 0.000 0.426 246 L N 6.330 127.510 121.223 -0.071 0.000 2.467 246 L HA 0.406 4.748 4.340 0.004 0.000 0.270 246 L C -1.704 175.207 176.870 0.068 0.000 1.205 246 L CA -1.258 53.580 54.840 -0.004 0.000 0.828 246 L CB -0.005 42.075 42.059 0.036 0.000 1.101 246 L HN 0.471 nan 8.230 nan 0.000 0.479 247 P HA 0.064 nan 4.420 nan 0.000 0.270 247 P C -0.724 176.748 177.300 0.287 0.000 1.223 247 P CA -0.074 63.115 63.100 0.148 0.000 0.785 247 P CB 0.523 32.312 31.700 0.148 0.000 0.923 248 E N 0.830 121.098 120.200 0.115 0.000 3.832 248 E HA 0.079 4.431 4.350 0.004 0.000 0.250 248 E C -0.643 175.947 176.600 -0.016 0.000 1.215 248 E CA -0.595 55.932 56.400 0.212 0.000 1.179 248 E CB -0.099 29.692 29.700 0.151 0.000 1.270 248 E HN 0.172 nan 8.360 nan 0.000 0.405 249 K N 0.955 121.117 120.400 -0.396 0.000 2.219 249 K HA 0.109 4.432 4.320 0.004 0.000 0.258 249 K C 0.355 176.823 176.600 -0.221 0.000 1.008 249 K CA -0.029 55.972 56.287 -0.478 0.000 0.928 249 K CB 0.957 32.951 32.500 -0.843 0.000 0.983 249 K HN 0.183 nan 8.250 nan 0.000 0.484 250 D N -0.015 120.305 120.400 -0.134 0.000 2.178 250 D HA -0.136 4.506 4.640 0.004 0.000 0.202 250 D C 0.150 176.471 176.300 0.035 0.000 0.974 250 D CA 0.768 54.760 54.000 -0.013 0.000 0.841 250 D CB -0.132 40.655 40.800 -0.022 0.000 0.953 250 D HN 0.515 nan 8.370 nan 0.000 0.478 251 S N -1.654 114.001 115.700 -0.074 0.000 2.538 251 S HA 0.564 5.037 4.470 0.004 0.000 0.288 251 S C -1.272 173.257 174.600 -0.119 0.000 1.108 251 S CA -1.119 57.088 58.200 0.012 0.000 0.971 251 S CB 1.033 64.228 63.200 -0.009 0.000 1.041 251 S HN 0.183 nan 8.310 nan 0.000 0.483 252 W N 1.550 122.847 121.300 -0.003 0.000 2.578 252 W HA 0.675 5.337 4.660 0.004 0.000 0.346 252 W C 0.667 177.185 176.519 -0.001 0.000 1.075 252 W CA -0.415 56.929 57.345 -0.002 0.000 1.233 252 W CB 1.738 31.197 29.460 -0.001 0.000 1.358 252 W HN 0.865 nan 8.180 nan 0.000 0.574 253 T N -2.607 112.076 114.554 0.214 0.000 2.949 253 T HA 0.367 4.719 4.350 0.004 0.000 0.287 253 T C 0.619 175.404 174.700 0.142 0.000 1.034 253 T CA -0.762 61.414 62.100 0.127 0.000 1.018 253 T CB 1.161 70.065 68.868 0.061 0.000 1.135 253 T HN 0.201 nan 8.240 nan 0.000 0.532 254 V N 1.537 121.506 119.914 0.091 0.000 2.392 254 V HA -0.186 3.937 4.120 0.004 0.000 0.249 254 V C 2.795 178.938 176.094 0.082 0.000 1.059 254 V CA 2.265 64.610 62.300 0.075 0.000 1.051 254 V CB -1.162 30.689 31.823 0.048 0.000 0.658 254 V HN 0.986 nan 8.190 nan 0.000 0.455 255 N N -0.206 118.539 118.700 0.076 0.000 2.171 255 N HA -0.181 4.562 4.740 0.004 0.000 0.184 255 N C 1.567 177.143 175.510 0.109 0.000 1.021 255 N CA 1.349 54.442 53.050 0.072 0.000 0.854 255 N CB -0.006 38.508 38.487 0.046 0.000 0.994 255 N HN 0.444 nan 8.380 nan 0.000 0.426 256 D N 1.226 121.716 120.400 0.150 0.000 2.104 256 D HA -0.137 4.505 4.640 0.004 0.000 0.194 256 D C 2.074 178.590 176.300 0.361 0.000 0.994 256 D CA 0.732 54.884 54.000 0.253 0.000 0.830 256 D CB -0.144 40.827 40.800 0.285 0.000 0.959 256 D HN 0.305 nan 8.370 nan 0.000 0.452 257 I N 1.096 121.844 120.570 0.297 0.000 2.226 257 I HA -0.208 3.965 4.170 0.004 0.000 0.245 257 I C 2.349 178.521 176.117 0.090 0.000 1.100 257 I CA 1.100 62.482 61.300 0.137 0.000 1.374 257 I CB -1.203 36.827 38.000 0.051 0.000 1.057 257 I HN 0.112 nan 8.210 nan 0.000 0.413 258 Q N 0.489 120.343 119.800 0.090 0.000 2.170 258 Q HA -0.204 4.139 4.340 0.004 0.000 0.203 258 Q C 2.210 178.255 176.000 0.076 0.000 0.976 258 Q CA 1.397 57.239 55.803 0.066 0.000 0.858 258 Q CB -0.020 28.751 28.738 0.055 0.000 0.907 258 Q HN 0.484 nan 8.270 nan 0.000 0.433 259 K N 0.232 120.692 120.400 0.100 0.000 1.991 259 K HA -0.121 4.201 4.320 0.004 0.000 0.207 259 K C 1.947 178.621 176.600 0.124 0.000 1.045 259 K CA 0.646 56.993 56.287 0.100 0.000 0.937 259 K CB -0.221 32.338 32.500 0.098 0.000 0.720 259 K HN 0.005 nan 8.250 nan 0.000 0.438 260 L N 1.146 122.463 121.223 0.157 0.000 2.034 260 L HA -0.237 4.105 4.340 0.004 0.000 0.217 260 L C 2.011 178.950 176.870 0.116 0.000 1.077 260 L CA 1.650 56.581 54.840 0.153 0.000 0.769 260 L CB -0.553 41.581 42.059 0.126 0.000 0.890 260 L HN -0.003 nan 8.230 nan 0.000 0.435 261 V N -0.412 119.546 119.914 0.075 0.000 2.490 261 V HA -0.208 3.914 4.120 0.004 0.000 0.250 261 V C 2.480 178.617 176.094 0.072 0.000 1.061 261 V CA 1.689 64.020 62.300 0.051 0.000 1.064 261 V CB -1.189 30.648 31.823 0.024 0.000 0.670 261 V HN 0.659 nan 8.190 nan 0.000 0.461 262 G N -0.636 108.218 108.800 0.090 0.000 2.421 262 G HA2 -0.176 3.786 3.960 0.004 0.000 0.217 262 G HA3 -0.176 3.786 3.960 0.004 0.000 0.217 262 G C 1.661 176.652 174.900 0.152 0.000 1.143 262 G CA 0.531 45.689 45.100 0.097 0.000 0.784 262 G HN 0.460 nan 8.290 nan 0.000 0.541 263 K N -0.018 120.509 120.400 0.211 0.000 2.007 263 K HA 0.145 4.467 4.320 0.004 0.000 0.206 263 K C 2.462 179.226 176.600 0.273 0.000 1.047 263 K CA 0.668 57.181 56.287 0.377 0.000 0.937 263 K CB -0.346 32.467 32.500 0.521 0.000 0.718 263 K HN 0.201 nan 8.250 nan 0.000 0.438 264 L N 1.187 122.544 121.223 0.223 0.000 2.013 264 L HA -0.269 4.073 4.340 0.004 0.000 0.212 264 L C 2.289 179.135 176.870 -0.040 0.000 1.073 264 L CA 1.675 56.566 54.840 0.086 0.000 0.753 264 L CB -0.737 41.366 42.059 0.072 0.000 0.890 264 L HN 0.333 nan 8.230 nan 0.000 0.432 265 N N -0.859 117.840 118.700 -0.001 0.000 2.443 265 N HA -0.249 4.493 4.740 0.004 0.000 0.184 265 N C 1.660 177.122 175.510 -0.080 0.000 1.037 265 N CA 0.831 53.856 53.050 -0.042 0.000 0.896 265 N CB -0.119 38.366 38.487 -0.003 0.000 0.959 265 N HN 0.436 nan 8.380 nan 0.000 0.442 266 W N 0.372 121.538 121.300 -0.224 0.000 2.574 266 W HA 0.362 5.025 4.660 0.005 0.000 0.282 266 W C 2.146 178.380 176.519 -0.475 0.000 1.197 266 W CA 0.896 58.069 57.345 -0.287 0.000 1.376 266 W CB -0.567 28.764 29.460 -0.215 0.000 1.091 266 W HN 0.072 nan 8.180 nan 0.000 0.569 267 A N 0.559 122.893 122.820 -0.809 0.000 2.024 267 A HA -0.221 4.101 4.320 0.004 0.000 0.220 267 A C 1.973 179.143 177.584 -0.689 0.000 1.164 267 A CA 2.205 53.571 52.037 -1.118 0.000 0.643 267 A CB -1.512 16.779 19.000 -1.182 0.000 0.806 267 A HN 0.410 nan 8.150 nan 0.000 0.451 268 S N -0.672 114.732 115.700 -0.493 0.000 2.584 268 S HA -0.176 4.297 4.470 0.004 0.000 0.240 268 S C 1.443 175.749 174.600 -0.490 0.000 0.975 268 S CA 1.277 59.260 58.200 -0.361 0.000 0.949 268 S CB -0.405 62.646 63.200 -0.249 0.000 0.761 268 S HN 0.721 nan 8.310 nan 0.000 0.536 269 Q N -0.081 119.245 119.800 -0.791 0.000 2.354 269 Q HA 0.307 4.649 4.340 0.004 0.000 0.203 269 Q C 1.607 177.060 176.000 -0.912 0.000 0.933 269 Q CA 0.764 55.949 55.803 -1.030 0.000 0.901 269 Q CB -0.045 27.650 28.738 -1.737 0.000 1.007 269 Q HN 0.647 nan 8.270 nan 0.000 0.495 270 I N -1.410 118.726 120.570 -0.724 0.000 2.834 270 I HA -0.065 4.107 4.170 0.004 0.000 0.239 270 I C -0.087 175.703 176.117 -0.546 0.000 1.073 270 I CA 0.212 61.160 61.300 -0.586 0.000 1.459 270 I CB 0.323 37.930 38.000 -0.654 0.000 1.288 270 I HN 0.007 nan 8.210 nan 0.000 0.455 271 Y N 1.730 121.876 120.300 -0.257 0.000 2.676 271 Y HA 0.266 4.818 4.550 0.004 0.000 0.338 271 Y C -1.881 173.897 175.900 -0.203 0.000 1.057 271 Y CA -2.375 55.611 58.100 -0.191 0.000 1.314 271 Y CB -0.315 38.060 38.460 -0.141 0.000 1.164 271 Y HN 0.061 nan 8.280 nan 0.000 0.509 272 P HA -0.124 nan 4.420 nan 0.000 0.229 272 P C 1.391 178.652 177.300 -0.065 0.000 1.150 272 P CA 1.184 64.222 63.100 -0.104 0.000 0.765 272 P CB 0.326 31.959 31.700 -0.113 0.000 0.783 273 G N -1.061 107.722 108.800 -0.027 0.000 3.141 273 G HA2 0.045 4.008 3.960 0.004 0.000 0.218 273 G HA3 0.045 4.008 3.960 0.004 0.000 0.218 273 G C 0.409 175.282 174.900 -0.045 0.000 1.170 273 G CA -0.137 44.943 45.100 -0.034 0.000 0.769 273 G HN 0.140 nan 8.290 nan 0.000 0.546 274 I N 1.603 122.143 120.570 -0.050 0.000 2.517 274 I HA 0.237 4.410 4.170 0.004 0.000 0.285 274 I C -0.372 175.707 176.117 -0.064 0.000 1.106 274 I CA 0.022 61.286 61.300 -0.060 0.000 1.402 274 I CB 0.896 38.853 38.000 -0.071 0.000 1.399 274 I HN -0.129 nan 8.210 nan 0.000 0.535 275 K N 5.667 126.035 120.400 -0.055 0.000 2.270 275 K HA 0.386 4.708 4.320 0.004 0.000 0.255 275 K C 0.108 176.678 176.600 -0.050 0.000 0.936 275 K CA -0.569 55.687 56.287 -0.053 0.000 0.809 275 K CB 2.855 35.325 32.500 -0.049 0.000 1.131 275 K HN 0.330 nan 8.250 nan 0.000 0.427 276 V N 3.739 123.624 119.914 -0.048 0.000 3.330 276 V HA 0.103 4.226 4.120 0.004 0.000 0.309 276 V C 1.719 177.785 176.094 -0.045 0.000 1.481 276 V CA 0.284 62.557 62.300 -0.046 0.000 1.068 276 V CB -0.024 31.779 31.823 -0.033 0.000 0.935 276 V HN 0.668 nan 8.190 nan 0.000 0.453 277 R N -0.127 120.346 120.500 -0.044 0.000 2.070 277 R HA -0.132 4.210 4.340 0.004 0.000 0.232 277 R C 1.932 178.206 176.300 -0.042 0.000 1.138 277 R CA 1.702 57.779 56.100 -0.039 0.000 0.936 277 R CB -0.060 30.218 30.300 -0.037 0.000 0.839 277 R HN 0.419 nan 8.270 nan 0.000 0.429 278 Q N 0.331 120.102 119.800 -0.048 0.000 2.561 278 Q HA -0.093 4.249 4.340 0.004 0.000 0.217 278 Q C 1.831 177.792 176.000 -0.065 0.000 0.980 278 Q CA 0.888 56.660 55.803 -0.052 0.000 0.927 278 Q CB 0.091 28.796 28.738 -0.055 0.000 0.980 278 Q HN 0.447 nan 8.270 nan 0.000 0.525 279 L N -1.842 119.339 121.223 -0.069 0.000 2.347 279 L HA -0.034 4.308 4.340 0.004 0.000 0.196 279 L C 2.179 179.016 176.870 -0.054 0.000 1.072 279 L CA 0.204 54.994 54.840 -0.083 0.000 0.817 279 L CB -0.251 41.748 42.059 -0.100 0.000 1.029 279 L HN 0.128 nan 8.230 nan 0.000 0.478 280 C N 0.540 119.815 119.300 -0.041 0.000 2.403 280 C HA -0.158 4.305 4.460 0.004 0.000 0.282 280 C C 2.742 177.718 174.990 -0.023 0.000 1.297 280 C CA 0.641 59.643 59.018 -0.026 0.000 1.785 280 C CB -0.783 26.944 27.740 -0.022 0.000 1.963 280 C HN 0.385 nan 8.230 nan 0.000 0.507 281 K N 1.116 121.499 120.400 -0.028 0.000 2.026 281 K HA -0.042 4.281 4.320 0.004 0.000 0.208 281 K C 1.700 178.288 176.600 -0.019 0.000 1.048 281 K CA 1.195 57.468 56.287 -0.023 0.000 0.929 281 K CB -0.826 31.658 32.500 -0.027 0.000 0.713 281 K HN 0.537 nan 8.250 nan 0.000 0.439 282 L N 0.606 121.814 121.223 -0.025 0.000 2.450 282 L HA -0.114 4.228 4.340 0.004 0.000 0.224 282 L C 1.602 178.469 176.870 -0.006 0.000 1.149 282 L CA 0.293 55.123 54.840 -0.018 0.000 0.816 282 L CB -0.517 41.525 42.059 -0.029 0.000 0.932 282 L HN -0.006 nan 8.230 nan 0.000 0.449 283 L N -0.338 120.881 121.223 -0.006 0.000 2.612 283 L HA 0.141 4.484 4.340 0.004 0.000 0.230 283 L C 1.074 177.946 176.870 0.003 0.000 1.140 283 L CA 0.681 55.523 54.840 0.003 0.000 0.896 283 L CB -0.585 41.475 42.059 0.003 0.000 1.065 283 L HN 0.073 nan 8.230 nan 0.000 0.447 284 R N -0.154 120.346 120.500 0.000 0.000 2.254 284 R HA 0.558 4.900 4.340 0.004 0.000 0.318 284 R C -0.131 176.171 176.300 0.003 0.000 1.031 284 R CA 0.278 56.379 56.100 0.001 0.000 0.905 284 R CB 0.746 31.044 30.300 -0.002 0.000 1.050 284 R HN 0.207 nan 8.270 nan 0.000 0.456 285 G N 1.116 109.919 108.800 0.005 0.000 2.535 285 G HA2 -0.155 3.808 3.960 0.004 0.000 0.662 285 G HA3 -0.155 3.808 3.960 0.004 0.000 0.662 285 G C -0.567 174.338 174.900 0.008 0.000 1.417 285 G CA -0.877 44.227 45.100 0.006 0.000 0.866 285 G HN 0.490 nan 8.290 nan 0.000 0.647 286 T N -0.166 114.393 114.554 0.008 0.000 3.414 286 T HA 0.576 4.928 4.350 0.004 0.000 0.304 286 T C 0.364 175.070 174.700 0.010 0.000 1.241 286 T CA -0.299 61.806 62.100 0.009 0.000 1.076 286 T CB 0.169 69.041 68.868 0.007 0.000 1.134 286 T HN 0.660 nan 8.240 nan 0.000 0.759 287 K N 1.458 121.866 120.400 0.013 0.000 2.258 287 K HA 0.737 5.059 4.320 0.004 0.000 0.236 287 K C 0.038 176.647 176.600 0.015 0.000 1.008 287 K CA -1.328 54.968 56.287 0.014 0.000 0.869 287 K CB 1.394 33.904 32.500 0.017 0.000 1.171 287 K HN 0.444 nan 8.250 nan 0.000 0.447 288 A N 1.658 124.486 122.820 0.015 0.000 2.545 288 A HA -0.027 4.295 4.320 0.004 0.000 0.253 288 A C 1.098 178.692 177.584 0.018 0.000 1.074 288 A CA -0.184 51.861 52.037 0.014 0.000 0.760 288 A CB -0.303 18.704 19.000 0.012 0.000 1.005 288 A HN 0.747 nan 8.150 nan 0.000 0.506 289 L N 3.241 124.475 121.223 0.017 0.000 2.197 289 L HA -0.186 4.156 4.340 0.004 0.000 0.215 289 L C 2.845 179.729 176.870 0.023 0.000 1.095 289 L CA 2.724 57.577 54.840 0.022 0.000 0.764 289 L CB -0.399 41.671 42.059 0.018 0.000 0.897 289 L HN 0.944 nan 8.230 nan 0.000 0.436 290 T N -3.484 111.080 114.554 0.017 0.000 3.148 290 T HA -0.034 4.319 4.350 0.004 0.000 0.253 290 T C 0.805 175.515 174.700 0.017 0.000 1.134 290 T CA -0.068 62.040 62.100 0.013 0.000 1.051 290 T CB -0.391 68.481 68.868 0.006 0.000 0.959 290 T HN 0.359 nan 8.240 nan 0.000 0.525 291 E N 1.077 121.290 120.200 0.023 0.000 2.384 291 E HA 0.315 4.667 4.350 0.004 0.000 0.266 291 E C -0.610 176.014 176.600 0.040 0.000 1.012 291 E CA -0.432 55.984 56.400 0.027 0.000 0.901 291 E CB 0.851 30.566 29.700 0.025 0.000 0.967 291 E HN 0.132 nan 8.360 nan 0.000 0.435 292 V N 5.647 125.584 119.914 0.038 0.000 2.644 292 V HA 0.401 4.523 4.120 0.004 0.000 0.295 292 V C 0.110 176.239 176.094 0.058 0.000 1.053 292 V CA -0.257 62.076 62.300 0.055 0.000 0.987 292 V CB 0.921 32.768 31.823 0.041 0.000 1.006 292 V HN 0.624 nan 8.190 nan 0.000 0.472 293 I N 5.142 125.761 120.570 0.081 0.000 2.656 293 I HA 0.437 4.610 4.170 0.004 0.000 0.292 293 I C -2.583 173.578 176.117 0.075 0.000 1.144 293 I CA -1.691 59.647 61.300 0.064 0.000 1.038 293 I CB 2.404 40.436 38.000 0.054 0.000 1.244 293 I HN 0.480 nan 8.210 nan 0.000 0.420 294 P HA 0.396 nan 4.420 nan 0.000 0.277 294 P C -1.027 176.284 177.300 0.019 0.000 1.240 294 P CA -0.495 62.632 63.100 0.045 0.000 0.798 294 P CB 0.748 32.465 31.700 0.029 0.000 0.979 295 L N 1.778 123.005 121.223 0.006 0.000 2.305 295 L HA 0.262 4.604 4.340 0.004 0.000 0.281 295 L C 0.797 177.644 176.870 -0.037 0.000 1.085 295 L CA -0.457 54.357 54.840 -0.045 0.000 0.813 295 L CB 0.788 42.792 42.059 -0.091 0.000 1.157 295 L HN 0.506 nan 8.230 nan 0.000 0.436 296 T N -1.071 113.456 114.554 -0.045 0.000 2.930 296 T HA -0.006 4.347 4.350 0.004 0.000 0.306 296 T C 0.912 175.588 174.700 -0.040 0.000 1.045 296 T CA -0.553 61.526 62.100 -0.036 0.000 1.134 296 T CB 1.071 69.917 68.868 -0.036 0.000 0.961 296 T HN 0.646 nan 8.240 nan 0.000 0.545 297 E N 1.043 121.225 120.200 -0.029 0.000 2.267 297 E HA -0.142 4.211 4.350 0.004 0.000 0.197 297 E C 1.610 178.189 176.600 -0.035 0.000 0.998 297 E CA 1.291 57.674 56.400 -0.028 0.000 0.830 297 E CB -0.015 29.674 29.700 -0.018 0.000 0.751 297 E HN 0.839 nan 8.360 nan 0.000 0.491 298 E N -0.317 119.860 120.200 -0.037 0.000 2.033 298 E HA -0.002 4.351 4.350 0.004 0.000 0.189 298 E C 1.957 178.524 176.600 -0.055 0.000 0.979 298 E CA 1.097 57.473 56.400 -0.040 0.000 0.802 298 E CB -0.484 29.195 29.700 -0.036 0.000 0.763 298 E HN 0.294 nan 8.360 nan 0.000 0.449 299 A N 1.092 123.872 122.820 -0.067 0.000 1.940 299 A HA -0.287 4.035 4.320 0.004 0.000 0.219 299 A C 2.154 179.671 177.584 -0.112 0.000 1.176 299 A CA 1.956 53.936 52.037 -0.095 0.000 0.631 299 A CB -0.594 18.340 19.000 -0.110 0.000 0.814 299 A HN 0.206 nan 8.150 nan 0.000 0.446 300 E N -0.351 119.793 120.200 -0.093 0.000 2.070 300 E HA -0.202 4.150 4.350 0.004 0.000 0.197 300 E C 1.844 178.403 176.600 -0.069 0.000 1.004 300 E CA 1.619 57.968 56.400 -0.084 0.000 0.805 300 E CB -0.323 29.346 29.700 -0.052 0.000 0.744 300 E HN 0.579 nan 8.360 nan 0.000 0.451 301 L N 0.312 121.503 121.223 -0.055 0.000 2.179 301 L HA 0.018 4.361 4.340 0.004 0.000 0.208 301 L C 2.169 179.007 176.870 -0.052 0.000 1.096 301 L CA 1.634 56.447 54.840 -0.045 0.000 0.779 301 L CB -0.310 41.728 42.059 -0.035 0.000 0.922 301 L HN 0.162 nan 8.230 nan 0.000 0.443 302 E N -0.144 120.018 120.200 -0.063 0.000 2.118 302 E HA -0.249 4.104 4.350 0.004 0.000 0.195 302 E C 2.169 178.724 176.600 -0.074 0.000 0.992 302 E CA 1.572 57.932 56.400 -0.067 0.000 0.804 302 E CB -0.150 29.505 29.700 -0.074 0.000 0.741 302 E HN 0.635 nan 8.360 nan 0.000 0.458 303 L N 0.147 121.314 121.223 -0.093 0.000 2.005 303 L HA -0.179 4.163 4.340 0.004 0.000 0.207 303 L C 2.658 179.492 176.870 -0.061 0.000 1.072 303 L CA 1.113 55.896 54.840 -0.095 0.000 0.744 303 L CB -0.547 41.435 42.059 -0.129 0.000 0.895 303 L HN 0.215 nan 8.230 nan 0.000 0.433 304 A N 0.045 122.833 122.820 -0.053 0.000 1.881 304 A HA -0.321 4.002 4.320 0.004 0.000 0.219 304 A C 2.046 179.605 177.584 -0.040 0.000 1.215 304 A CA 2.355 54.370 52.037 -0.037 0.000 0.648 304 A CB -0.788 18.193 19.000 -0.031 0.000 0.832 304 A HN 0.541 nan 8.150 nan 0.000 0.455 305 E N -0.707 119.467 120.200 -0.044 0.000 2.204 305 E HA -0.160 4.193 4.350 0.004 0.000 0.195 305 E C 1.675 178.239 176.600 -0.059 0.000 0.990 305 E CA 0.889 57.261 56.400 -0.046 0.000 0.821 305 E CB -0.197 29.477 29.700 -0.043 0.000 0.750 305 E HN 0.572 nan 8.360 nan 0.000 0.477 306 N N 0.849 119.514 118.700 -0.059 0.000 2.207 306 N HA -0.057 4.685 4.740 0.004 0.000 0.182 306 N C 1.669 177.135 175.510 -0.072 0.000 1.020 306 N CA 0.739 53.752 53.050 -0.062 0.000 0.858 306 N CB -0.084 38.381 38.487 -0.038 0.000 0.991 306 N HN 0.151 nan 8.380 nan 0.000 0.427 307 R N 0.670 121.138 120.500 -0.054 0.000 2.096 307 R HA -0.095 4.247 4.340 0.004 0.000 0.235 307 R C 1.799 178.057 176.300 -0.071 0.000 1.127 307 R CA 0.971 57.040 56.100 -0.051 0.000 0.968 307 R CB -0.118 30.164 30.300 -0.030 0.000 0.861 307 R HN 0.175 nan 8.270 nan 0.000 0.440 308 E N 1.221 121.380 120.200 -0.069 0.000 2.028 308 E HA -0.091 4.262 4.350 0.004 0.000 0.191 308 E C 1.843 178.377 176.600 -0.111 0.000 0.988 308 E CA 1.088 57.447 56.400 -0.067 0.000 0.799 308 E CB -0.131 29.540 29.700 -0.047 0.000 0.755 308 E HN 0.222 nan 8.360 nan 0.000 0.447 309 I N 0.367 120.844 120.570 -0.154 0.000 2.248 309 I HA -0.288 3.885 4.170 0.004 0.000 0.248 309 I C 2.048 177.881 176.117 -0.473 0.000 1.107 309 I CA 0.965 62.109 61.300 -0.260 0.000 1.373 309 I CB -0.270 37.569 38.000 -0.269 0.000 1.055 309 I HN 0.139 nan 8.210 nan 0.000 0.418 310 L N 0.305 121.285 121.223 -0.406 0.000 2.465 310 L HA -0.117 4.226 4.340 0.004 0.000 0.224 310 L C 1.998 178.773 176.870 -0.158 0.000 1.145 310 L CA 0.779 55.400 54.840 -0.365 0.000 0.834 310 L CB -0.496 41.462 42.059 -0.168 0.000 0.944 310 L HN 0.176 nan 8.230 nan 0.000 0.451 311 K N 0.340 120.674 120.400 -0.109 0.000 2.589 311 K HA 0.027 4.350 4.320 0.004 0.000 0.192 311 K C -0.096 176.510 176.600 0.010 0.000 1.029 311 K CA 0.467 56.733 56.287 -0.034 0.000 1.031 311 K CB 0.177 32.663 32.500 -0.023 0.000 0.821 311 K HN 0.351 nan 8.250 nan 0.000 0.502 312 E N -0.563 119.653 120.200 0.027 0.000 2.416 312 E HA 0.195 4.547 4.350 0.004 0.000 0.280 312 E C -2.799 173.918 176.600 0.195 0.000 1.055 312 E CA -1.868 54.591 56.400 0.098 0.000 0.825 312 E CB 2.224 31.979 29.700 0.091 0.000 1.312 312 E HN -0.121 nan 8.360 nan 0.000 0.452 313 P HA 0.047 nan 4.420 nan 0.000 0.275 313 P C -0.223 177.161 177.300 0.140 0.000 1.228 313 P CA -0.320 62.893 63.100 0.188 0.000 0.786 313 P CB 0.735 32.509 31.700 0.123 0.000 0.927 314 V N 4.183 124.109 119.914 0.020 0.000 2.720 314 V HA -0.097 4.026 4.120 0.004 0.000 0.307 314 V C 0.732 176.815 176.094 -0.018 0.000 1.071 314 V CA 0.334 62.555 62.300 -0.131 0.000 1.199 314 V CB -0.922 30.653 31.823 -0.414 0.000 0.900 314 V HN 0.503 nan 8.190 nan 0.000 0.494 315 H N 4.992 124.056 119.070 -0.009 0.000 2.928 315 H HA 0.373 4.932 4.556 0.004 0.000 0.338 315 H C 1.303 176.597 175.328 -0.057 0.000 1.047 315 H CA 0.440 56.475 56.048 -0.021 0.000 1.435 315 H CB 0.607 30.378 29.762 0.016 0.000 1.428 315 H HN 1.064 nan 8.280 nan 0.000 0.590 316 G N 1.868 110.684 108.800 0.027 0.000 2.176 316 G HA2 -0.275 3.688 3.960 0.004 0.000 0.232 316 G HA3 -0.275 3.688 3.960 0.004 0.000 0.232 316 G C 0.018 174.845 174.900 -0.122 0.000 0.986 316 G CA 0.053 45.149 45.100 -0.007 0.000 0.643 316 G HN 0.560 nan 8.290 nan 0.000 0.522 317 V N 0.510 120.286 119.914 -0.231 0.000 2.470 317 V HA 0.636 4.759 4.120 0.004 0.000 0.276 317 V C -0.062 175.812 176.094 -0.366 0.000 1.040 317 V CA -0.431 61.764 62.300 -0.175 0.000 1.008 317 V CB 0.227 31.994 31.823 -0.093 0.000 0.990 317 V HN 0.231 nan 8.190 nan 0.000 0.477 318 Y N 3.114 123.461 120.300 0.079 0.000 2.457 318 Y HA 0.436 4.988 4.550 0.004 0.000 0.343 318 Y C -0.347 175.622 175.900 0.114 0.000 0.994 318 Y CA -1.369 56.792 58.100 0.102 0.000 1.031 318 Y CB 1.710 40.206 38.460 0.060 0.000 1.246 318 Y HN 0.673 nan 8.280 nan 0.000 0.449 319 Y N 3.490 123.921 120.300 0.219 0.000 2.526 319 Y HA 0.220 4.773 4.550 0.004 0.000 0.330 319 Y C -0.163 175.774 175.900 0.062 0.000 1.156 319 Y CA -0.127 58.035 58.100 0.104 0.000 1.419 319 Y CB 0.528 39.111 38.460 0.206 0.000 1.250 319 Y HN 0.556 nan 8.280 nan 0.000 0.540 320 D N 9.091 129.069 120.400 -0.704 0.000 2.464 320 D HA 0.237 4.880 4.640 0.004 0.000 0.243 320 D C -1.975 173.691 176.300 -1.058 0.000 1.104 320 D CA -2.334 51.282 54.000 -0.639 0.000 0.883 320 D CB 1.615 42.229 40.800 -0.310 0.000 1.050 320 D HN 0.380 nan 8.370 nan 0.000 0.524 321 P HA -0.126 nan 4.420 nan 0.000 0.220 321 P C 0.987 178.105 177.300 -0.302 0.000 1.144 321 P CA 0.690 63.401 63.100 -0.649 0.000 0.800 321 P CB 0.491 32.053 31.700 -0.229 0.000 0.772 322 S N -0.861 114.671 115.700 -0.279 0.000 2.446 322 S HA 0.018 4.491 4.470 0.004 0.000 0.225 322 S C 1.028 175.535 174.600 -0.155 0.000 1.016 322 S CA 0.579 58.672 58.200 -0.178 0.000 0.943 322 S CB -0.208 62.901 63.200 -0.152 0.000 0.786 322 S HN 0.264 nan 8.310 nan 0.000 0.508 323 K N 2.036 122.318 120.400 -0.197 0.000 2.174 323 K HA 0.189 4.511 4.320 0.004 0.000 0.275 323 K C -0.610 175.908 176.600 -0.136 0.000 1.015 323 K CA -0.492 55.704 56.287 -0.152 0.000 0.933 323 K CB 0.493 32.901 32.500 -0.154 0.000 1.025 323 K HN 0.051 nan 8.250 nan 0.000 0.463 324 D N 1.619 121.953 120.400 -0.111 0.000 2.400 324 D HA -0.003 4.640 4.640 0.004 0.000 0.238 324 D C -0.543 175.662 176.300 -0.158 0.000 1.157 324 D CA 0.042 53.971 54.000 -0.117 0.000 0.889 324 D CB 0.691 41.424 40.800 -0.112 0.000 1.199 324 D HN 0.056 nan 8.370 nan 0.000 0.436 325 L N 3.601 124.704 121.223 -0.200 0.000 2.275 325 L HA 0.334 4.677 4.340 0.004 0.000 0.288 325 L C -0.482 176.140 176.870 -0.413 0.000 1.046 325 L CA -0.357 54.286 54.840 -0.328 0.000 0.805 325 L CB 0.882 42.721 42.059 -0.366 0.000 1.193 325 L HN 0.207 nan 8.230 nan 0.000 0.426 326 I N 3.800 124.033 120.570 -0.562 0.000 2.562 326 I HA 0.705 4.878 4.170 0.004 0.000 0.301 326 I C -0.139 175.452 176.117 -0.877 0.000 1.003 326 I CA -0.698 60.189 61.300 -0.689 0.000 1.127 326 I CB 1.678 39.203 38.000 -0.792 0.000 1.304 326 I HN 0.677 nan 8.210 nan 0.000 0.446 327 A N 4.813 127.186 122.820 -0.745 0.000 2.398 327 A HA 0.655 4.978 4.320 0.004 0.000 0.301 327 A C -0.833 176.521 177.584 -0.384 0.000 1.041 327 A CA -0.562 51.081 52.037 -0.657 0.000 0.711 327 A CB 1.962 20.393 19.000 -0.950 0.000 1.240 327 A HN 0.775 nan 8.150 nan 0.000 0.420 328 E N 2.136 122.246 120.200 -0.150 0.000 2.210 328 E HA 0.646 4.999 4.350 0.004 0.000 0.266 328 E C -1.387 175.283 176.600 0.116 0.000 0.883 328 E CA -0.434 55.980 56.400 0.024 0.000 0.761 328 E CB 1.448 31.213 29.700 0.108 0.000 1.156 328 E HN 0.648 nan 8.360 nan 0.000 0.412 329 I N 2.718 123.383 120.570 0.158 0.000 2.603 329 I HA 0.321 4.494 4.170 0.004 0.000 0.300 329 I C -0.792 175.468 176.117 0.239 0.000 1.017 329 I CA -0.905 60.540 61.300 0.242 0.000 1.098 329 I CB 2.001 40.147 38.000 0.243 0.000 1.279 329 I HN 0.400 nan 8.210 nan 0.000 0.437 330 Q N 3.910 123.870 119.800 0.266 0.000 2.347 330 Q HA 0.380 4.723 4.340 0.004 0.000 0.271 330 Q C -0.887 175.191 176.000 0.130 0.000 1.064 330 Q CA -0.819 55.087 55.803 0.172 0.000 0.800 330 Q CB 2.586 31.387 28.738 0.104 0.000 1.304 330 Q HN 0.349 nan 8.270 nan 0.000 0.438 331 K N 1.716 122.053 120.400 -0.106 0.000 2.276 331 K HA 0.124 4.447 4.320 0.004 0.000 0.283 331 K C -0.024 176.316 176.600 -0.433 0.000 1.044 331 K CA 0.069 55.922 56.287 -0.724 0.000 0.944 331 K CB 0.679 32.679 32.500 -0.833 0.000 1.012 331 K HN 0.604 nan 8.250 nan 0.000 0.472 332 Q N 2.403 121.915 119.800 -0.481 0.000 2.247 332 Q HA 0.133 4.476 4.340 0.004 0.000 0.211 332 Q C 0.455 176.308 176.000 -0.246 0.000 0.861 332 Q CA 0.383 56.038 55.803 -0.246 0.000 0.949 332 Q CB 1.111 29.773 28.738 -0.128 0.000 1.115 332 Q HN 1.029 nan 8.270 nan 0.000 0.507 333 G N 1.652 110.234 108.800 -0.364 0.000 2.814 333 G HA2 -0.260 3.703 3.960 0.004 0.000 0.677 333 G HA3 -0.260 3.703 3.960 0.004 0.000 0.677 333 G C -0.162 174.635 174.900 -0.171 0.000 1.429 333 G CA -0.207 44.748 45.100 -0.241 0.000 0.868 333 G HN 0.151 nan 8.290 nan 0.000 0.553 334 Q N -1.313 118.418 119.800 -0.116 0.000 2.480 334 Q HA -0.234 4.109 4.340 0.004 0.000 0.265 334 Q C 2.119 178.074 176.000 -0.075 0.000 1.072 334 Q CA 3.233 58.981 55.803 -0.092 0.000 1.018 334 Q CB -1.697 26.996 28.738 -0.076 0.000 1.433 334 Q HN 2.924 nan 8.270 nan 0.000 0.513 335 G N -1.580 107.188 108.800 -0.053 0.000 2.336 335 G HA2 -0.343 3.619 3.960 0.004 0.000 0.233 335 G HA3 -0.343 3.619 3.960 0.004 0.000 0.233 335 G C 0.154 175.151 174.900 0.162 0.000 1.053 335 G CA 0.424 45.567 45.100 0.073 0.000 0.625 335 G HN 0.380 nan 8.290 nan 0.000 0.511 336 Q N -0.245 119.569 119.800 0.022 0.000 2.354 336 Q HA 0.624 4.966 4.340 0.004 0.000 0.244 336 Q C -0.367 175.581 176.000 -0.088 0.000 0.969 336 Q CA 0.221 56.086 55.803 0.103 0.000 0.885 336 Q CB 0.636 29.412 28.738 0.063 0.000 1.241 336 Q HN 0.533 nan 8.270 nan 0.000 0.461 337 W N -0.568 120.840 121.300 0.180 0.000 3.032 337 W HA 0.667 5.329 4.660 0.004 0.000 0.341 337 W C -0.725 175.913 176.519 0.199 0.000 1.202 337 W CA -0.623 56.823 57.345 0.168 0.000 1.132 337 W CB 1.365 30.921 29.460 0.159 0.000 1.465 337 W HN 0.600 nan 8.180 nan 0.000 0.576 338 T N -0.736 114.068 114.554 0.418 0.000 2.916 338 T HA 0.779 5.131 4.350 0.004 0.000 0.305 338 T C -1.419 173.473 174.700 0.320 0.000 1.119 338 T CA -0.768 61.508 62.100 0.294 0.000 1.008 338 T CB 1.958 70.913 68.868 0.144 0.000 1.129 338 T HN 0.625 nan 8.240 nan 0.000 0.480 339 Y N -0.663 119.658 120.300 0.036 0.000 2.670 339 Y HA 0.846 5.398 4.550 0.004 0.000 0.334 339 Y C -1.780 174.057 175.900 -0.106 0.000 1.185 339 Y CA -1.447 56.639 58.100 -0.024 0.000 1.053 339 Y CB 1.382 39.848 38.460 0.009 0.000 1.298 339 Y HN 0.685 nan 8.280 nan 0.000 0.459 340 Q N 1.587 121.344 119.800 -0.072 0.000 2.280 340 Q HA 0.551 4.893 4.340 0.004 0.000 0.259 340 Q C -1.908 174.066 176.000 -0.043 0.000 0.964 340 Q CA -0.389 55.346 55.803 -0.113 0.000 0.844 340 Q CB 2.690 31.368 28.738 -0.100 0.000 1.334 340 Q HN 0.658 nan 8.270 nan 0.000 0.423 341 I N 3.611 124.139 120.570 -0.070 0.000 2.428 341 I HA 0.636 4.808 4.170 0.004 0.000 0.296 341 I C -0.552 175.421 176.117 -0.240 0.000 0.985 341 I CA -0.549 60.570 61.300 -0.302 0.000 1.260 341 I CB 0.495 38.322 38.000 -0.290 0.000 1.389 341 I HN 0.606 nan 8.210 nan 0.000 0.484 342 Y N 2.490 122.625 120.300 -0.275 0.000 2.852 342 Y HA 0.479 5.032 4.550 0.004 0.000 0.350 342 Y C -0.524 175.235 175.900 -0.235 0.000 1.272 342 Y CA -1.076 56.887 58.100 -0.229 0.000 1.086 342 Y CB 0.630 38.986 38.460 -0.174 0.000 1.408 342 Y HN 0.523 nan 8.280 nan 0.000 0.447 343 Q N -0.484 119.381 119.800 0.109 0.000 2.215 343 Q HA 0.265 4.607 4.340 0.004 0.000 0.257 343 Q C -0.821 175.247 176.000 0.113 0.000 0.792 343 Q CA 0.060 55.869 55.803 0.011 0.000 0.958 343 Q CB 1.827 30.521 28.738 -0.073 0.000 1.158 343 Q HN 0.621 nan 8.270 nan 0.000 0.490 344 E N 1.657 121.940 120.200 0.138 0.000 2.293 344 E HA 0.266 4.619 4.350 0.004 0.000 0.270 344 E C -2.699 173.829 176.600 -0.121 0.000 0.879 344 E CA -2.637 53.778 56.400 0.024 0.000 0.756 344 E CB 1.800 31.496 29.700 -0.006 0.000 1.208 344 E HN -0.190 nan 8.360 nan 0.000 0.428 345 P HA -0.047 nan 4.420 nan 0.000 0.260 345 P C -0.396 176.628 177.300 -0.460 0.000 1.172 345 P CA 0.556 63.311 63.100 -0.575 0.000 0.760 345 P CB 0.090 31.598 31.700 -0.320 0.000 0.773 346 F N 0.280 119.994 119.950 -0.394 0.000 2.517 346 F HA -0.211 4.318 4.527 0.004 0.000 0.434 346 F C 0.635 176.288 175.800 -0.245 0.000 0.564 346 F CA 1.147 58.960 58.000 -0.312 0.000 1.414 346 F CB -2.010 36.790 39.000 -0.334 0.000 2.009 346 F HN 0.315 nan 8.300 nan 0.000 0.274 347 K N 1.413 121.729 120.400 -0.139 0.000 2.319 347 K HA 0.304 4.627 4.320 0.004 0.000 0.237 347 K C -0.277 176.321 176.600 -0.003 0.000 1.113 347 K CA -0.197 56.053 56.287 -0.060 0.000 1.072 347 K CB 0.110 32.590 32.500 -0.034 0.000 1.734 347 K HN 0.024 nan 8.250 nan 0.000 0.429 348 N N 2.505 121.214 118.700 0.016 0.000 2.442 348 N HA 0.081 4.823 4.740 0.004 0.000 0.265 348 N C 0.783 176.340 175.510 0.077 0.000 1.138 348 N CA 0.045 53.148 53.050 0.089 0.000 0.956 348 N CB 0.849 39.401 38.487 0.108 0.000 1.067 348 N HN 0.307 nan 8.380 nan 0.000 0.474 349 L N 1.489 122.753 121.223 0.068 0.000 2.023 349 L HA 0.020 4.362 4.340 0.004 0.000 0.205 349 L C 1.143 178.123 176.870 0.184 0.000 1.073 349 L CA 1.183 56.084 54.840 0.102 0.000 0.745 349 L CB -0.060 41.962 42.059 -0.061 0.000 0.900 349 L HN 0.469 nan 8.230 nan 0.000 0.435 350 K N -0.727 119.766 120.400 0.155 0.000 2.512 350 K HA 0.436 4.759 4.320 0.004 0.000 0.263 350 K C -1.208 175.409 176.600 0.028 0.000 0.966 350 K CA -0.495 55.889 56.287 0.163 0.000 0.851 350 K CB 2.296 34.976 32.500 0.301 0.000 1.395 350 K HN 0.043 nan 8.250 nan 0.000 0.440 351 T N -1.311 113.200 114.554 -0.072 0.000 2.868 351 T HA 0.845 5.197 4.350 0.004 0.000 0.306 351 T C -0.365 174.049 174.700 -0.477 0.000 1.224 351 T CA -0.432 61.476 62.100 -0.320 0.000 1.012 351 T CB 1.865 70.656 68.868 -0.128 0.000 1.221 351 T HN 0.820 nan 8.240 nan 0.000 0.499 352 G N 0.354 108.601 108.800 -0.922 0.000 2.430 352 G HA2 0.572 4.534 3.960 0.004 0.000 0.300 352 G HA3 0.572 4.534 3.960 0.004 0.000 0.300 352 G C -2.184 172.544 174.900 -0.286 0.000 1.330 352 G CA -0.997 43.770 45.100 -0.555 0.000 0.813 352 G HN 0.784 nan 8.290 nan 0.000 0.487 353 K N -0.728 119.761 120.400 0.149 0.000 2.378 353 K HA 0.671 4.993 4.320 0.004 0.000 0.252 353 K C -1.975 174.874 176.600 0.414 0.000 0.931 353 K CA -0.829 55.626 56.287 0.280 0.000 0.794 353 K CB 1.882 34.476 32.500 0.157 0.000 1.181 353 K HN 0.587 nan 8.250 nan 0.000 0.425 354 Y N 2.192 122.682 120.300 0.316 0.000 2.361 354 Y HA 0.669 5.222 4.550 0.004 0.000 0.337 354 Y C -1.428 174.621 175.900 0.249 0.000 0.965 354 Y CA -1.005 57.233 58.100 0.229 0.000 1.091 354 Y CB 1.647 40.194 38.460 0.144 0.000 1.182 354 Y HN 0.635 nan 8.280 nan 0.000 0.450 355 A N 7.208 129.967 122.820 -0.101 0.000 2.276 355 A HA 0.587 4.910 4.320 0.004 0.000 0.316 355 A C -0.415 177.070 177.584 -0.164 0.000 1.229 355 A CA -0.969 51.069 52.037 0.000 0.000 0.851 355 A CB 0.233 19.212 19.000 -0.035 0.000 1.165 355 A HN 0.969 nan 8.150 nan 0.000 0.513 356 R N 2.028 122.651 120.500 0.205 0.000 2.598 356 R HA 0.097 4.440 4.340 0.004 0.000 0.266 356 R C 0.111 176.442 176.300 0.052 0.000 0.977 356 R CA 0.150 56.396 56.100 0.243 0.000 1.097 356 R CB -0.057 30.395 30.300 0.252 0.000 0.911 356 R HN 0.545 nan 8.270 nan 0.000 0.419 357 M N 1.595 121.248 119.600 0.088 0.000 2.157 357 M HA 0.142 4.625 4.480 0.004 0.000 0.304 357 M C 0.101 176.424 176.300 0.038 0.000 1.171 357 M CA 0.219 55.537 55.300 0.030 0.000 1.157 357 M CB 0.692 33.321 32.600 0.048 0.000 1.403 357 M HN 0.554 nan 8.290 nan 0.000 0.473 358 R N 0.830 121.345 120.500 0.025 0.000 2.623 358 R HA 0.326 4.668 4.340 0.004 0.000 0.271 358 R C 1.057 177.384 176.300 0.045 0.000 1.043 358 R CA 0.895 57.015 56.100 0.033 0.000 1.083 358 R CB -0.364 29.951 30.300 0.025 0.000 0.974 358 R HN 0.979 nan 8.270 nan 0.000 0.436 359 G N 1.739 110.575 108.800 0.060 0.000 2.708 359 G HA2 -0.463 3.499 3.960 0.004 0.000 0.229 359 G HA3 -0.463 3.499 3.960 0.004 0.000 0.229 359 G C 1.073 176.023 174.900 0.083 0.000 1.236 359 G CA 0.406 45.545 45.100 0.065 0.000 0.749 359 G HN 0.742 nan 8.290 nan 0.000 0.515 360 A N 0.622 123.488 122.820 0.076 0.000 2.310 360 A HA -0.097 4.225 4.320 0.004 0.000 0.216 360 A C 1.752 179.413 177.584 0.130 0.000 1.197 360 A CA 2.445 54.525 52.037 0.072 0.000 0.690 360 A CB -0.867 18.170 19.000 0.063 0.000 0.779 360 A HN 1.267 nan 8.150 nan 0.000 0.496 361 H N 0.918 120.008 119.070 0.033 0.000 2.325 361 H HA -0.161 4.398 4.556 0.004 0.000 0.293 361 H C 1.473 176.816 175.328 0.026 0.000 1.106 361 H CA 2.331 58.401 56.048 0.037 0.000 1.247 361 H CB -0.600 29.178 29.762 0.027 0.000 1.359 361 H HN 0.413 nan 8.280 nan 0.000 0.488 362 T N 0.256 114.834 114.554 0.039 0.000 3.144 362 T HA 0.035 4.388 4.350 0.004 0.000 0.249 362 T C 0.525 175.216 174.700 -0.016 0.000 1.089 362 T CA 0.026 62.101 62.100 -0.042 0.000 0.989 362 T CB -0.044 68.740 68.868 -0.139 0.000 0.992 362 T HN 0.198 nan 8.240 nan 0.000 0.540 363 N N 1.494 120.194 118.700 -0.000 0.000 2.623 363 N HA 0.190 4.932 4.740 0.004 0.000 0.256 363 N C -0.235 175.256 175.510 -0.032 0.000 1.045 363 N CA -0.296 52.709 53.050 -0.075 0.000 0.863 363 N CB 1.433 39.814 38.487 -0.176 0.000 1.182 363 N HN -0.178 nan 8.380 nan 0.000 0.523 364 D N 1.845 122.277 120.400 0.055 0.000 2.149 364 D HA -0.115 4.527 4.640 0.004 0.000 0.198 364 D C 1.743 178.103 176.300 0.099 0.000 0.990 364 D CA 1.132 55.250 54.000 0.197 0.000 0.839 364 D CB 0.503 41.445 40.800 0.236 0.000 0.948 364 D HN 0.351 nan 8.370 nan 0.000 0.460 365 V N 0.595 120.506 119.914 -0.006 0.000 2.427 365 V HA -0.197 3.925 4.120 0.004 0.000 0.248 365 V C 2.395 178.320 176.094 -0.283 0.000 1.051 365 V CA 1.380 63.671 62.300 -0.014 0.000 1.048 365 V CB -0.400 31.467 31.823 0.073 0.000 0.666 365 V HN 0.170 nan 8.190 nan 0.000 0.456 366 K N 0.097 120.112 120.400 -0.641 0.000 1.978 366 K HA -0.257 4.065 4.320 0.004 0.000 0.214 366 K C 2.353 178.759 176.600 -0.324 0.000 1.049 366 K CA 2.055 57.836 56.287 -0.844 0.000 0.939 366 K CB -0.255 31.822 32.500 -0.705 0.000 0.721 366 K HN 0.500 nan 8.250 nan 0.000 0.441 367 Q N 0.516 120.200 119.800 -0.194 0.000 2.096 367 Q HA -0.236 4.107 4.340 0.004 0.000 0.208 367 Q C 2.276 177.945 176.000 -0.550 0.000 0.993 367 Q CA 1.828 57.522 55.803 -0.181 0.000 0.862 367 Q CB -0.223 28.558 28.738 0.072 0.000 0.915 367 Q HN 0.412 nan 8.270 nan 0.000 0.416 368 L N 0.505 121.403 121.223 -0.541 0.000 1.994 368 L HA -0.185 4.157 4.340 0.004 0.000 0.208 368 L C 2.590 179.296 176.870 -0.275 0.000 1.071 368 L CA 2.060 56.508 54.840 -0.653 0.000 0.745 368 L CB -0.861 41.000 42.059 -0.331 0.000 0.892 368 L HN 0.483 nan 8.230 nan 0.000 0.431 369 T N -3.035 111.565 114.554 0.078 0.000 2.759 369 T HA -0.230 4.123 4.350 0.004 0.000 0.269 369 T C 1.529 176.298 174.700 0.114 0.000 1.042 369 T CA 1.360 63.662 62.100 0.336 0.000 1.140 369 T CB -0.497 68.635 68.868 0.440 0.000 0.864 369 T HN 0.419 nan 8.240 nan 0.000 0.455 370 E N 1.692 121.852 120.200 -0.066 0.000 2.160 370 E HA -0.070 4.282 4.350 0.004 0.000 0.195 370 E C 2.547 178.992 176.600 -0.258 0.000 0.991 370 E CA 1.119 57.462 56.400 -0.095 0.000 0.810 370 E CB -0.317 29.380 29.700 -0.004 0.000 0.742 370 E HN 0.716 nan 8.360 nan 0.000 0.466 371 A N 0.821 123.262 122.820 -0.633 0.000 1.903 371 A HA -0.045 4.277 4.320 0.004 0.000 0.213 371 A C 2.479 179.840 177.584 -0.373 0.000 1.185 371 A CA 0.514 52.039 52.037 -0.853 0.000 0.628 371 A CB -0.431 17.808 19.000 -1.268 0.000 0.830 371 A HN 0.094 nan 8.150 nan 0.000 0.446 372 V N 0.591 120.328 119.914 -0.295 0.000 2.453 372 V HA -0.350 3.773 4.120 0.004 0.000 0.252 372 V C 2.609 178.702 176.094 -0.001 0.000 1.068 372 V CA 2.311 64.405 62.300 -0.342 0.000 1.070 372 V CB -0.974 30.597 31.823 -0.420 0.000 0.664 372 V HN 0.616 nan 8.190 nan 0.000 0.461 373 Q N -0.210 119.610 119.800 0.034 0.000 1.994 373 Q HA -0.182 4.160 4.340 0.004 0.000 0.198 373 Q C 2.508 178.602 176.000 0.156 0.000 0.976 373 Q CA 1.354 57.218 55.803 0.101 0.000 0.828 373 Q CB -0.388 28.244 28.738 -0.177 0.000 0.894 373 Q HN 0.463 nan 8.270 nan 0.000 0.432 374 K N 1.437 121.866 120.400 0.050 0.000 2.113 374 K HA -0.176 4.146 4.320 0.004 0.000 0.208 374 K C 1.837 178.400 176.600 -0.061 0.000 1.047 374 K CA 1.293 57.608 56.287 0.047 0.000 0.928 374 K CB -0.213 32.354 32.500 0.111 0.000 0.716 374 K HN 0.234 nan 8.250 nan 0.000 0.446 375 I N 0.818 121.324 120.570 -0.106 0.000 2.252 375 I HA -0.200 3.973 4.170 0.004 0.000 0.245 375 I C 1.948 178.053 176.117 -0.020 0.000 1.102 375 I CA 1.297 62.493 61.300 -0.173 0.000 1.385 375 I CB -0.324 37.583 38.000 -0.156 0.000 1.064 375 I HN 0.140 nan 8.210 nan 0.000 0.414 376 T N 0.059 114.694 114.554 0.136 0.000 2.962 376 T HA -0.119 4.233 4.350 0.004 0.000 0.270 376 T C 1.823 176.394 174.700 -0.214 0.000 1.088 376 T CA 1.577 63.671 62.100 -0.010 0.000 1.127 376 T CB -0.277 68.557 68.868 -0.058 0.000 0.883 376 T HN 0.382 nan 8.240 nan 0.000 0.493 377 T N 2.242 116.760 114.554 -0.060 0.000 2.701 377 T HA -0.088 4.264 4.350 0.004 0.000 0.263 377 T C 1.948 176.605 174.700 -0.072 0.000 1.040 377 T CA 1.150 63.249 62.100 -0.003 0.000 1.147 377 T CB -0.217 68.755 68.868 0.173 0.000 0.865 377 T HN 0.558 nan 8.240 nan 0.000 0.426 378 E N 1.512 121.659 120.200 -0.089 0.000 2.051 378 E HA -0.096 4.257 4.350 0.004 0.000 0.192 378 E C 2.533 179.083 176.600 -0.083 0.000 0.991 378 E CA 1.406 57.780 56.400 -0.044 0.000 0.799 378 E CB -0.286 29.263 29.700 -0.251 0.000 0.748 378 E HN 0.366 nan 8.360 nan 0.000 0.449 379 S N 0.785 116.474 115.700 -0.017 0.000 2.440 379 S HA -0.164 4.309 4.470 0.004 0.000 0.240 379 S C 1.918 176.428 174.600 -0.150 0.000 1.014 379 S CA 0.938 59.209 58.200 0.118 0.000 0.980 379 S CB -0.192 63.003 63.200 -0.008 0.000 0.775 379 S HN 0.201 nan 8.310 nan 0.000 0.499 380 I N 0.048 120.423 120.570 -0.326 0.000 2.512 380 I HA -0.043 4.130 4.170 0.004 0.000 0.247 380 I C 2.206 178.082 176.117 -0.402 0.000 1.094 380 I CA 0.334 61.344 61.300 -0.484 0.000 1.427 380 I CB -0.429 37.187 38.000 -0.639 0.000 1.149 380 I HN 0.090 nan 8.210 nan 0.000 0.438 381 V N 1.837 121.565 119.914 -0.310 0.000 2.215 381 V HA -0.358 3.764 4.120 0.004 0.000 0.249 381 V C 2.344 178.274 176.094 -0.274 0.000 1.054 381 V CA 2.493 64.684 62.300 -0.182 0.000 1.012 381 V CB -0.506 31.324 31.823 0.011 0.000 0.639 381 V HN 0.298 nan 8.190 nan 0.000 0.448 382 I N -1.624 118.679 120.570 -0.446 0.000 2.127 382 I HA -0.272 3.900 4.170 0.004 0.000 0.241 382 I C 2.246 177.651 176.117 -1.186 0.000 1.075 382 I CA 2.052 62.828 61.300 -0.873 0.000 1.334 382 I CB -0.400 36.742 38.000 -1.431 0.000 1.040 382 I HN 0.444 nan 8.210 nan 0.000 0.405 383 W N -0.017 120.940 121.300 -0.572 0.000 2.993 383 W HA 0.346 5.008 4.660 0.004 0.000 0.290 383 W C 1.437 177.356 176.519 -1.000 0.000 1.203 383 W CA 0.705 57.565 57.345 -0.808 0.000 1.582 383 W CB -0.316 28.648 29.460 -0.825 0.000 1.033 383 W HN 0.332 nan 8.180 nan 0.000 0.594 384 G N 2.673 110.970 108.800 -0.840 0.000 2.198 384 G HA2 -0.303 3.660 3.960 0.004 0.000 0.257 384 G HA3 -0.303 3.660 3.960 0.004 0.000 0.257 384 G C 0.047 174.685 174.900 -0.436 0.000 1.042 384 G CA 0.998 45.725 45.100 -0.623 0.000 0.791 384 G HN 0.390 nan 8.290 nan 0.000 0.502 385 K N -1.914 118.208 120.400 -0.463 0.000 2.615 385 K HA 0.728 5.051 4.320 0.004 0.000 0.291 385 K C -0.268 176.110 176.600 -0.371 0.000 1.017 385 K CA -0.397 55.636 56.287 -0.423 0.000 0.882 385 K CB 0.687 33.095 32.500 -0.153 0.000 1.522 385 K HN 0.534 nan 8.250 nan 0.000 0.412 386 T N -0.238 114.154 114.554 -0.271 0.000 2.907 386 T HA 0.578 4.931 4.350 0.004 0.000 0.284 386 T C -2.368 172.237 174.700 -0.160 0.000 1.004 386 T CA -1.675 60.308 62.100 -0.195 0.000 1.063 386 T CB 1.159 69.974 68.868 -0.089 0.000 0.992 386 T HN 0.491 nan 8.240 nan 0.000 0.483 387 P HA 0.394 nan 4.420 nan 0.000 0.290 387 P C -1.049 176.089 177.300 -0.271 0.000 1.275 387 P CA -0.855 62.031 63.100 -0.358 0.000 0.841 387 P CB 1.074 32.405 31.700 -0.615 0.000 1.042 388 K N 2.687 122.930 120.400 -0.262 0.000 2.285 388 K HA 0.327 4.649 4.320 0.004 0.000 0.286 388 K C -0.917 175.574 176.600 -0.181 0.000 1.072 388 K CA -0.180 56.028 56.287 -0.133 0.000 0.913 388 K CB -0.427 31.986 32.500 -0.144 0.000 1.067 388 K HN 0.135 nan 8.250 nan 0.000 0.479 389 F N 2.993 122.849 119.950 -0.156 0.000 2.389 389 F HA 0.301 4.831 4.527 0.004 0.000 0.337 389 F C 0.612 176.303 175.800 -0.182 0.000 1.112 389 F CA -0.180 57.725 58.000 -0.159 0.000 1.192 389 F CB 1.081 39.997 39.000 -0.140 0.000 1.185 389 F HN 0.313 nan 8.300 nan 0.000 0.552 390 K N 3.941 124.356 120.400 0.025 0.000 2.404 390 K HA 0.440 4.763 4.320 0.004 0.000 0.257 390 K C -1.258 175.327 176.600 -0.025 0.000 1.026 390 K CA -0.345 55.920 56.287 -0.036 0.000 0.951 390 K CB 0.950 33.444 32.500 -0.011 0.000 1.203 390 K HN 0.472 nan 8.250 nan 0.000 0.446 391 L N 5.325 126.462 121.223 -0.143 0.000 2.264 391 L HA 0.298 4.641 4.340 0.004 0.000 0.289 391 L C -1.766 175.092 176.870 -0.020 0.000 1.044 391 L CA -1.906 52.832 54.840 -0.170 0.000 0.807 391 L CB 0.921 42.677 42.059 -0.504 0.000 1.192 391 L HN 0.360 nan 8.230 nan 0.000 0.425 392 P HA 0.206 nan 4.420 nan 0.000 0.230 392 P C -0.542 176.849 177.300 0.151 0.000 1.791 392 P CA 0.375 63.550 63.100 0.124 0.000 1.020 392 P CB 0.448 32.248 31.700 0.167 0.000 1.977 393 I N -0.584 120.075 120.570 0.147 0.000 2.908 393 I HA 0.246 4.419 4.170 0.004 0.000 0.300 393 I C -0.909 175.301 176.117 0.154 0.000 1.385 393 I CA -1.177 60.223 61.300 0.166 0.000 1.004 393 I CB 3.167 41.266 38.000 0.164 0.000 1.309 393 I HN -0.071 nan 8.210 nan 0.000 0.449 394 Q N 4.452 124.298 119.800 0.077 0.000 2.340 394 Q HA 0.121 4.463 4.340 0.004 0.000 0.249 394 Q C 0.775 176.567 176.000 -0.347 0.000 0.957 394 Q CA 0.077 55.850 55.803 -0.049 0.000 0.882 394 Q CB 1.536 30.276 28.738 0.004 0.000 1.235 394 Q HN 0.601 nan 8.270 nan 0.000 0.439 395 K N 2.425 122.406 120.400 -0.698 0.000 2.020 395 K HA -0.277 4.046 4.320 0.004 0.000 0.212 395 K C 1.255 177.539 176.600 -0.526 0.000 1.050 395 K CA 2.227 57.731 56.287 -1.304 0.000 0.929 395 K CB 0.154 32.185 32.500 -0.781 0.000 0.714 395 K HN 0.610 nan 8.250 nan 0.000 0.443 396 E N -0.101 119.951 120.200 -0.247 0.000 2.058 396 E HA -0.151 4.202 4.350 0.004 0.000 0.194 396 E C 1.963 178.510 176.600 -0.088 0.000 0.997 396 E CA 2.050 58.380 56.400 -0.115 0.000 0.801 396 E CB -0.443 29.213 29.700 -0.073 0.000 0.746 396 E HN 0.354 nan 8.360 nan 0.000 0.450 397 T N 0.143 114.697 114.554 0.000 0.000 2.833 397 T HA -0.162 4.191 4.350 0.004 0.000 0.269 397 T C 1.248 176.110 174.700 0.270 0.000 1.054 397 T CA 1.102 63.311 62.100 0.181 0.000 1.135 397 T CB -0.228 68.796 68.868 0.260 0.000 0.869 397 T HN 0.401 nan 8.240 nan 0.000 0.466 398 W N 1.733 122.994 121.300 -0.065 0.000 2.488 398 W HA 0.034 4.696 4.660 0.003 0.000 0.304 398 W C 1.798 178.354 176.519 0.061 0.000 1.175 398 W CA 0.559 57.881 57.345 -0.038 0.000 1.365 398 W CB -0.086 29.252 29.460 -0.204 0.000 1.131 398 W HN 0.264 nan 8.180 nan 0.000 0.520 399 E N 0.004 120.217 120.200 0.022 0.000 2.267 399 E HA -0.195 4.158 4.350 0.004 0.000 0.197 399 E C 1.960 178.532 176.600 -0.047 0.000 0.998 399 E CA 1.870 58.295 56.400 0.043 0.000 0.830 399 E CB -0.080 29.700 29.700 0.134 0.000 0.751 399 E HN 0.184 nan 8.360 nan 0.000 0.491 400 T N -0.609 113.834 114.554 -0.185 0.000 2.809 400 T HA -0.077 4.275 4.350 0.004 0.000 0.260 400 T C 0.758 175.153 174.700 -0.507 0.000 1.039 400 T CA 0.756 62.560 62.100 -0.493 0.000 1.141 400 T CB 0.044 68.288 68.868 -1.039 0.000 0.869 400 T HN 0.326 nan 8.240 nan 0.000 0.437 401 W N 0.815 122.047 121.300 -0.113 0.000 2.653 401 W HA 0.288 4.949 4.660 0.003 0.000 0.391 401 W C 1.355 177.752 176.519 -0.203 0.000 0.962 401 W CA -1.191 56.081 57.345 -0.122 0.000 1.900 401 W CB -0.470 29.038 29.460 0.079 0.000 1.176 401 W HN 0.444 nan 8.180 nan 0.000 0.582 402 W N 1.183 122.178 121.300 -0.508 0.000 2.409 402 W HA -0.165 4.497 4.660 0.004 0.000 0.299 402 W C 1.687 177.979 176.519 -0.379 0.000 1.203 402 W CA 2.106 58.971 57.345 -0.800 0.000 1.298 402 W CB -1.662 26.559 29.460 -2.063 0.000 1.127 402 W HN -0.138 nan 8.180 nan 0.000 0.528 403 T N -0.637 113.041 114.554 -1.459 0.000 2.881 403 T HA -0.218 4.134 4.350 0.004 0.000 0.270 403 T C 1.480 175.901 174.700 -0.465 0.000 1.068 403 T CA 1.597 63.038 62.100 -1.099 0.000 1.131 403 T CB -0.576 67.509 68.868 -1.306 0.000 0.871 403 T HN 0.023 nan 8.240 nan 0.000 0.479 404 E N 1.084 120.995 120.200 -0.483 0.000 2.273 404 E HA -0.128 4.225 4.350 0.004 0.000 0.198 404 E C 0.672 176.788 176.600 -0.806 0.000 1.002 404 E CA 1.214 57.236 56.400 -0.630 0.000 0.828 404 E CB -0.241 28.915 29.700 -0.907 0.000 0.747 404 E HN 0.903 nan 8.360 nan 0.000 0.491 405 Y N -2.963 117.324 120.300 -0.021 0.000 2.626 405 Y HA 0.205 4.757 4.550 0.004 0.000 0.248 405 Y C 0.571 176.538 175.900 0.111 0.000 1.147 405 Y CA -1.138 56.976 58.100 0.023 0.000 1.219 405 Y CB -0.373 38.104 38.460 0.028 0.000 1.279 405 Y HN -0.005 nan 8.280 nan 0.000 0.541 406 W N 3.928 125.208 121.300 -0.033 0.000 2.253 406 W HA 0.152 4.814 4.660 0.004 0.000 0.322 406 W C -0.013 176.461 176.519 -0.074 0.000 1.342 406 W CA 0.559 57.903 57.345 -0.002 0.000 1.218 406 W CB 0.863 30.331 29.460 0.014 0.000 1.205 406 W HN 0.223 nan 8.180 nan 0.000 0.551 407 Q N 3.702 123.291 119.800 -0.351 0.000 2.110 407 Q HA 0.289 4.631 4.340 0.004 0.000 0.232 407 Q C -0.254 175.428 176.000 -0.530 0.000 0.810 407 Q CA -0.230 55.369 55.803 -0.341 0.000 1.083 407 Q CB 1.276 29.863 28.738 -0.252 0.000 1.193 407 Q HN 0.350 nan 8.270 nan 0.000 0.471 408 A N -0.412 121.883 122.820 -0.874 0.000 2.423 408 A HA 0.546 4.869 4.320 0.004 0.000 0.304 408 A C 0.710 177.932 177.584 -0.603 0.000 1.104 408 A CA -0.496 50.945 52.037 -0.993 0.000 0.757 408 A CB 1.182 19.045 19.000 -1.895 0.000 1.313 408 A HN 0.108 nan 8.150 nan 0.000 0.423 409 T N 0.242 114.452 114.554 -0.573 0.000 3.023 409 T HA 0.042 4.395 4.350 0.004 0.000 0.266 409 T C 0.531 175.261 174.700 0.050 0.000 1.093 409 T CA 0.806 62.806 62.100 -0.167 0.000 1.129 409 T CB -0.304 68.514 68.868 -0.083 0.000 0.899 409 T HN 0.684 nan 8.240 nan 0.000 0.491 410 W N 0.954 122.460 121.300 0.343 0.000 2.578 410 W HA 0.753 5.415 4.660 0.004 0.000 0.346 410 W C -1.318 175.552 176.519 0.585 0.000 1.075 410 W CA -1.642 55.931 57.345 0.379 0.000 1.233 410 W CB 0.613 30.270 29.460 0.329 0.000 1.358 410 W HN -0.125 nan 8.180 nan 0.000 0.574 411 I N 3.738 124.775 120.570 0.778 0.000 2.465 411 I HA 0.291 4.463 4.170 0.004 0.000 0.291 411 I C -1.779 174.533 176.117 0.325 0.000 1.014 411 I CA -2.308 59.321 61.300 0.548 0.000 1.093 411 I CB 1.990 40.028 38.000 0.062 0.000 1.267 411 I HN 0.062 nan 8.210 nan 0.000 0.431 412 P HA 0.277 nan 4.420 nan 0.000 0.289 412 P C -0.786 176.322 177.300 -0.320 0.000 1.299 412 P CA -0.430 62.737 63.100 0.112 0.000 0.766 412 P CB 0.996 32.894 31.700 0.330 0.000 1.226 413 E N -0.975 119.075 120.200 -0.250 0.000 2.227 413 E HA 0.442 4.795 4.350 0.004 0.000 0.268 413 E C -0.750 175.623 176.600 -0.378 0.000 0.990 413 E CA -0.056 56.036 56.400 -0.512 0.000 0.856 413 E CB 1.107 30.639 29.700 -0.280 0.000 1.159 413 E HN 0.479 nan 8.360 nan 0.000 0.401 414 W N 0.020 121.199 121.300 -0.202 0.000 2.959 414 W HA 0.512 5.175 4.660 0.006 0.000 0.358 414 W C -1.271 174.949 176.519 -0.499 0.000 1.228 414 W CA -0.998 56.127 57.345 -0.366 0.000 1.183 414 W CB 0.103 29.195 29.460 -0.613 0.000 1.467 414 W HN 0.480 nan 8.180 nan 0.000 0.578 415 E N 0.258 120.283 120.200 -0.292 0.000 2.392 415 E HA 0.629 4.982 4.350 0.004 0.000 0.279 415 E C -1.956 174.199 176.600 -0.742 0.000 0.964 415 E CA -0.934 55.188 56.400 -0.462 0.000 0.777 415 E CB 2.158 31.765 29.700 -0.155 0.000 1.249 415 E HN 0.218 nan 8.360 nan 0.000 0.449 416 F N 1.283 121.227 119.950 -0.010 0.000 2.408 416 F HA 0.533 5.063 4.527 0.005 0.000 0.344 416 F C 0.361 176.159 175.800 -0.004 0.000 1.112 416 F CA -0.667 57.300 58.000 -0.055 0.000 1.096 416 F CB 1.809 40.777 39.000 -0.053 0.000 1.129 416 F HN 0.470 nan 8.300 nan 0.000 0.486 417 V N -0.003 119.972 119.914 0.102 0.000 3.160 417 V HA 0.615 4.737 4.120 0.004 0.000 0.310 417 V C -1.030 175.116 176.094 0.086 0.000 1.181 417 V CA -1.051 61.297 62.300 0.081 0.000 1.047 417 V CB 2.418 34.268 31.823 0.046 0.000 1.068 417 V HN 0.643 nan 8.190 nan 0.000 0.441 418 N N 1.696 120.440 118.700 0.073 0.000 2.699 418 N HA 0.298 5.041 4.740 0.004 0.000 0.232 418 N C -0.281 175.262 175.510 0.055 0.000 1.027 418 N CA -0.198 52.890 53.050 0.064 0.000 0.920 418 N CB 1.140 39.663 38.487 0.059 0.000 1.148 418 N HN 0.891 nan 8.380 nan 0.000 0.509 419 T N 3.028 117.614 114.554 0.053 0.000 2.704 419 T HA 0.027 4.380 4.350 0.004 0.000 0.271 419 T C -2.076 172.638 174.700 0.023 0.000 1.000 419 T CA -0.295 61.831 62.100 0.043 0.000 1.216 419 T CB -0.155 68.736 68.868 0.039 0.000 0.961 419 T HN 0.201 nan 8.240 nan 0.000 0.515 420 P HA 0.167 nan 4.420 nan 0.000 0.271 420 P C -1.744 175.525 177.300 -0.051 0.000 1.220 420 P CA -1.439 61.658 63.100 -0.005 0.000 0.768 420 P CB 0.402 32.107 31.700 0.007 0.000 0.848 421 P HA -0.178 nan 4.420 nan 0.000 0.216 421 P C 1.286 178.512 177.300 -0.123 0.000 1.154 421 P CA 1.349 64.411 63.100 -0.062 0.000 0.865 421 P CB -0.067 31.610 31.700 -0.039 0.000 0.789 422 L N -1.399 119.701 121.223 -0.205 0.000 2.056 422 L HA -0.124 4.218 4.340 0.004 0.000 0.207 422 L C 2.375 178.836 176.870 -0.681 0.000 1.078 422 L CA 1.065 55.671 54.840 -0.389 0.000 0.749 422 L CB -0.958 40.834 42.059 -0.444 0.000 0.901 422 L HN -0.149 nan 8.230 nan 0.000 0.433 423 V N -0.009 119.493 119.914 -0.685 0.000 2.324 423 V HA -0.327 3.795 4.120 0.004 0.000 0.250 423 V C 2.664 178.701 176.094 -0.095 0.000 1.060 423 V CA 1.708 63.678 62.300 -0.551 0.000 1.042 423 V CB -0.621 31.171 31.823 -0.052 0.000 0.650 423 V HN 0.405 nan 8.190 nan 0.000 0.450 424 K N -0.212 120.153 120.400 -0.059 0.000 2.025 424 K HA -0.103 4.219 4.320 0.004 0.000 0.207 424 K C 2.086 178.691 176.600 0.008 0.000 1.049 424 K CA 1.291 57.593 56.287 0.025 0.000 0.933 424 K CB -0.535 31.957 32.500 -0.013 0.000 0.714 424 K HN 0.274 nan 8.250 nan 0.000 0.438 425 L N 0.508 121.699 121.223 -0.052 0.000 2.127 425 L HA -0.218 4.125 4.340 0.004 0.000 0.211 425 L C 2.243 179.119 176.870 0.011 0.000 1.089 425 L CA 1.455 56.280 54.840 -0.025 0.000 0.757 425 L CB -1.261 40.781 42.059 -0.029 0.000 0.899 425 L HN 0.408 nan 8.230 nan 0.000 0.434 426 W N -0.481 120.682 121.300 -0.228 0.000 2.418 426 W HA -0.254 4.408 4.660 0.004 0.000 0.319 426 W C 2.464 178.902 176.519 -0.134 0.000 1.183 426 W CA 1.097 58.311 57.345 -0.219 0.000 1.327 426 W CB -0.579 28.626 29.460 -0.425 0.000 1.163 426 W HN 0.109 nan 8.180 nan 0.000 0.479 427 Y N 1.380 121.732 120.300 0.087 0.000 2.483 427 Y HA -0.247 4.305 4.550 0.004 0.000 0.291 427 Y C 2.667 178.521 175.900 -0.076 0.000 1.143 427 Y CA 1.987 60.090 58.100 0.004 0.000 1.289 427 Y CB -1.075 37.458 38.460 0.122 0.000 0.983 427 Y HN 0.225 nan 8.280 nan 0.000 0.556 428 Q N -0.132 119.702 119.800 0.056 0.000 2.291 428 Q HA -0.171 4.172 4.340 0.004 0.000 0.205 428 Q C 1.605 177.563 176.000 -0.070 0.000 0.970 428 Q CA 0.885 56.689 55.803 0.002 0.000 0.876 428 Q CB -0.144 28.584 28.738 -0.017 0.000 0.935 428 Q HN 0.388 nan 8.270 nan 0.000 0.455 429 L N 1.636 122.748 121.223 -0.186 0.000 2.191 429 L HA -0.052 4.290 4.340 0.004 0.000 0.212 429 L C 0.534 177.289 176.870 -0.192 0.000 1.103 429 L CA 1.274 55.959 54.840 -0.258 0.000 0.769 429 L CB -0.684 41.057 42.059 -0.531 0.000 0.908 429 L HN 0.220 nan 8.230 nan 0.000 0.438 430 E N 0.786 120.904 120.200 -0.136 0.000 2.641 430 E HA -0.182 4.170 4.350 0.004 0.000 0.272 430 E C 0.535 177.111 176.600 -0.040 0.000 0.990 430 E CA 0.539 56.903 56.400 -0.060 0.000 0.971 430 E CB 0.323 30.030 29.700 0.013 0.000 0.967 430 E HN 0.136 nan 8.360 nan 0.000 0.464 431 K N 2.354 122.739 120.400 -0.023 0.000 2.258 431 K HA 0.062 4.384 4.320 0.004 0.000 0.264 431 K C -0.267 176.335 176.600 0.004 0.000 1.007 431 K CA 0.221 56.500 56.287 -0.013 0.000 0.941 431 K CB 0.640 33.138 32.500 -0.005 0.000 0.966 431 K HN 0.404 nan 8.250 nan 0.000 0.480 432 E N 2.389 122.590 120.200 0.001 0.000 2.359 432 E HA 0.383 4.735 4.350 0.004 0.000 0.266 432 E C -2.374 174.230 176.600 0.007 0.000 0.920 432 E CA -2.139 54.266 56.400 0.008 0.000 0.788 432 E CB 1.849 31.550 29.700 0.003 0.000 1.279 432 E HN 0.580 nan 8.360 nan 0.000 0.438 433 P HA 0.048 nan 4.420 nan 0.000 0.272 433 P C 0.809 178.109 177.300 0.001 0.000 1.240 433 P CA 0.031 63.136 63.100 0.008 0.000 0.791 433 P CB 0.697 32.403 31.700 0.010 0.000 0.978 434 I N -0.037 120.533 120.570 0.000 0.000 2.286 434 I HA -0.190 3.982 4.170 0.004 0.000 0.248 434 I C 1.421 177.533 176.117 -0.008 0.000 1.115 434 I CA 1.765 63.063 61.300 -0.004 0.000 1.392 434 I CB -0.626 37.372 38.000 -0.003 0.000 1.065 434 I HN 0.213 nan 8.210 nan 0.000 0.418 435 V N -2.168 117.742 119.914 -0.006 0.000 3.658 435 V HA 0.881 5.004 4.120 0.004 0.000 0.197 435 V C 1.000 177.091 176.094 -0.006 0.000 1.295 435 V CA 0.259 62.553 62.300 -0.009 0.000 1.298 435 V CB -0.372 31.444 31.823 -0.013 0.000 1.347 435 V HN 0.667 nan 8.190 nan 0.000 0.548 436 G N -0.097 108.702 108.800 -0.001 0.000 2.491 436 G HA2 0.545 4.507 3.960 0.004 0.000 0.183 436 G HA3 0.545 4.507 3.960 0.004 0.000 0.183 436 G C -0.750 174.152 174.900 0.004 0.000 1.221 436 G CA 0.146 45.248 45.100 0.002 0.000 0.996 436 G HN 1.463 nan 8.290 nan 0.000 0.474 437 A N 0.978 123.798 122.820 0.001 0.000 3.215 437 A HA 0.601 4.924 4.320 0.004 0.000 0.320 437 A C 0.675 178.254 177.584 -0.008 0.000 1.084 437 A CA 0.605 52.640 52.037 -0.004 0.000 0.969 437 A CB -0.426 18.567 19.000 -0.011 0.000 1.064 437 A HN 0.880 nan 8.150 nan 0.000 0.513 438 E N 0.585 120.784 120.200 -0.001 0.000 2.494 438 E HA 0.141 4.494 4.350 0.004 0.000 0.262 438 E C -0.817 175.794 176.600 0.018 0.000 1.294 438 E CA 0.650 57.052 56.400 0.003 0.000 1.062 438 E CB 0.213 29.912 29.700 -0.001 0.000 0.982 438 E HN 0.191 nan 8.360 nan 0.000 0.495 439 T N 0.663 115.235 114.554 0.031 0.000 2.932 439 T HA 0.366 4.719 4.350 0.004 0.000 0.318 439 T C -0.919 173.845 174.700 0.106 0.000 1.265 439 T CA -0.613 61.530 62.100 0.071 0.000 1.036 439 T CB 0.655 69.555 68.868 0.052 0.000 1.209 439 T HN 0.432 nan 8.240 nan 0.000 0.484 440 F N 0.000 119.949 119.950 -0.002 0.000 2.286 440 F HA 0.000 4.530 4.527 0.004 0.000 0.279 440 F CA 0.000 58.000 58.000 0.000 0.000 1.383 440 F CB 0.000 39.001 39.000 0.001 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574